N-{(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)thio]benzamide (CED0175206)

Record Information

Version

1.0

Creation Date

2016-06-03 10:38:15 UTC

Update Date

2026-04-06 05:02:33 UTC

SynCED ID

CED0175206

Secondary Accession Numbers

CHEM043146

Identification

Common Name

N-{(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)thio]benzamide

Class

Small Molecule

Description

N-{(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)thio]benzamide belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This organic compound has the formula C20H13F6N3O2S and an average molecular weight of 473.39 g/mol. It has been identified in drinking water and water supply sources. Based on recorded data, the exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₀H₁₃F₆N₃O₂S

Average Molecular Mass

473.390 g/mol

Monoisotopic Mass

473.063 g/mol

CAS Registry Number

887148-70-1

IUPAC Name

N-[(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)sulfanyl]benzamide

Traditional Name

N-[(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)sulfanyl]benzamide

SMILES

C[C@@](COC1=C(C=CC(=C1)C#N)C(F)(F)F)(NC(=O)C1=CC=C(SC(F)(F)F)C=C1)C#N

InChI Identifier

InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m1/s1

InChI Key

WTERNLDOAPYGJD-GOSISDBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-sulfanylbenzoic acids and derivatives

Alternative Parents

Substituents

Trifluoromethylbenzene
P-sulfanylbenzoic acid or derivatives
Benzamide
Phenoxy compound
Aryl thioether
Benzonitrile
Benzoyl
Phenol ether
Thiophenol ether
Alkyl aryl ether
Alkylarylthioether
Trihalomethane
Carboxamide group
Secondary carboxylic acid amide
Carbonitrile
Nitrile
Ether
Thioether
Carboxylic acid derivative
Sulfenyl compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Halomethane
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	4.04	ALOGPS
logP	5.57	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.79 m³·mol⁻¹	ChemAxon
Polarizability	39.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-0040900000-10681d49a0a08b72121e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-2090200000-0e6175108ddda4833485	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-8590000000-b7b6cf8d1277999c4a8c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0010900000-996f20d6773a1b6179b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0660900000-ebcca41f393b3540926c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufu-8920000000-820cc3ba8fbe363781e4	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
873.0 Log mg/kg [490:1600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.301 Statistical Significance 0.0125 Supporting Reference Compounds 55 E-value 97.0001
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.301 Statistical Significance 0.004 Supporting Reference Compounds 23 E-value 31.2175
Click to view 3D structure	STE20/SPS1-related proline-alanine-rich protein kinase	O88506	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.271 Low confidence Statistical Significance 0.0049 Supporting Reference Compounds 1 E-value 38.224
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.286 Low confidence Statistical Significance 0.3399 Supporting Reference Compounds 1245 E-value 2646.09
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.286 Low confidence Statistical Significance 0.0201 Supporting Reference Compounds 146 E-value 156.633
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.316 Statistical Significance 0.0069 Supporting Reference Compounds 73 E-value 53.9495
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.275 Low confidence Statistical Significance 0.3135 Supporting Reference Compounds 1130 E-value 2440.57
Click to view 3D structure	Chymotrypsinogen B	P00767	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.299 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 6 E-value 30.8283
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.286 Low confidence Statistical Significance 0.259 Supporting Reference Compounds 825 E-value 2016.22
Click to view 3D structure	Chymase	P23946	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.299 Low confidence Statistical Significance 0.0182 Supporting Reference Compounds 35 E-value 141.374
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.269 Low confidence Statistical Significance 0.4604 Supporting Reference Compounds 1538 E-value 3583.87
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.301 Statistical Significance 0.0507 Supporting Reference Compounds 112 E-value 394.54
Click to view 3D structure	Scytalone dehydratase	P56221	Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.253 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.4559
Click to view 3D structure	Chymotrypsinogen B	P17538	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.301 Statistical Significance 0.0099 Supporting Reference Compounds 25 E-value 77.1486
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.275 Low confidence Statistical Significance 0.0258 Supporting Reference Compounds 119 E-value 201.085
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.269 Low confidence Statistical Significance 0.4082 Supporting Reference Compounds 793 E-value 3178.04
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.256 Low confidence Statistical Significance 0.5476 Supporting Reference Compounds 1660 E-value 4263.26
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.262 Low confidence Statistical Significance 0.1649 Supporting Reference Compounds 192 E-value 1283.73
Click to view 3D structure	Sodium/hydrogen exchanger 1	P19634	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.244 Low confidence Statistical Significance 0.014 Supporting Reference Compounds 21 E-value 108.911
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.273 Low confidence Statistical Significance 0.5285 Supporting Reference Compounds 1017 E-value 4114.1
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.256 Low confidence Statistical Significance 0.2609 Supporting Reference Compounds 337 E-value 2031.16
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.261 Low confidence Statistical Significance 0.383 Supporting Reference Compounds 497 E-value 2981.31
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.241 Low confidence Statistical Significance 0.5295 Supporting Reference Compounds 961 E-value 4122.51
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.241 Low confidence Statistical Significance 0.5617 Supporting Reference Compounds 1022 E-value 4373.18
Click to view 3D structure	Cyclin-dependent kinase 7	P50613	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.273 Low confidence Statistical Significance 0.375 Supporting Reference Compounds 406 E-value 2919.66