N-{1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)thio]benzamide (CED0173769)

Record Information

Version

1.0

Creation Date

2016-06-03 10:38:06 UTC

Update Date

2026-03-31 17:34:26 UTC

Accession Number

CHEM043143

Identification

Common Name

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

Class

Small Molecule

Description

N-{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 compound has the formula C20H13F6N3O2S and an average molecular weight of 473.39 g/mol. It is identified as being found in or released from drinking water and water supply, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-{1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)sulphanyl]benzamide	Generator

Chemical Formula

C₂₀H₁₃F₆N₃O₂S

Average Molecular Mass

473.390 g/mol

Monoisotopic Mass

473.063 g/mol

CAS Registry Number

851976-50-6

IUPAC Name

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

Traditional Name

monepantel

SMILES

CC(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)

InChI Key

WTERNLDOAPYGJD-UHFFFAOYSA-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 GC-MS	Predicted GC-MS Spectrum	splash10-0udi-0090200000-85fdf3aa381faf068179	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0050900000-e9487bbea1e671b994f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f7a-0090000000-94af8c08f3d86d07d3b0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1190000000-28c777ffa209eb460081	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000900000-eb63d8e376d8216e4b9c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0340900000-600a93174998d8aa05db	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-1960000000-a9fd4d62ed33e0a3aee9	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

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

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

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)	97.0001
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	31.2175
Click to view 3D structure	STE20/SPS1-related proline-alanine-rich protein kinase	O88506	Rattus norvegicus	Predicted (SEA)	38.224
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	2646.09
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	156.633
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	53.9495
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	2440.57
Click to view 3D structure	Chymotrypsinogen B	P00767	Bos taurus	Predicted (SEA)	30.8283
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	2016.22
Click to view 3D structure	Chymase	P23946	Humans	Predicted (SEA)	141.374
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	3583.87
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	394.54
Click to view 3D structure	Scytalone dehydratase	P56221	Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)	Predicted (SEA)	12.4559
Click to view 3D structure	Chymotrypsinogen B	P17538	Humans	Predicted (SEA)	77.1486
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	201.085
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	3178.04
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	4263.26
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	1283.73
Click to view 3D structure	Sodium/hydrogen exchanger 1	P19634	Humans	Predicted (SEA)	108.911
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	4114.1
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	2031.16
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	2981.31
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	4122.51
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	4373.18
Click to view 3D structure	Cyclin-dependent kinase 7	P50613	Humans	Predicted (SEA)	2919.66