1.0 2016-05-22 06:57:32 UTC 2026-05-14 16:45:42 UTC Aprepitant SmallMolecule Aprepitant belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 538.47 g/mol, Aprepitant is a heavy molecule. Its chemical formula is C23H25F7N4O3. In terms of biological activity, it acts as an antagonist of the Substance-P receptor (TACR1). This compound is utilized within healthcare, pharmaceuticals, and veterinary products as an antiemetic and antinauseant. Recorded routes of exposure for Aprepitant include intravenous and oral administration. C23H25F7N4O3 538.467 538.181487822 5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl}-3H-1,2,4-triazol-3-one 5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl}-1,2,4-triazol-3-one 170729-80-3 [H][C@](C)(O[C@@]1([H])OCCN(CC2=NC(=O)N=N2)[C@@]1([H])C1([H])CCC([H])(F)CC1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F InChI=1S/C23H25F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h8-10,12-13,17,19-20H,2-7,11H2,1H3/t12-,13?,17?,19+,20-/m1/s1 RRFQFDMDZFLXRY-GTQYJQEFSA-N Organic compounds Benzenoids Benzene and substituted derivatives Trifluoromethylbenzenes Trifluoromethylbenzenes Acetals Alkyl fluorides Azacyclic compounds Azo compounds Carbonyl compounds Cyclohexyl halides Hydrocarbon derivatives Morpholines Organic carbonic acids and derivatives Organic oxides Organofluorides Organopnictogen compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Trialkylamines Triazolones 1,2,4-triazolone Acetal Alkyl fluoride Alkyl halide Amine Aromatic heteromonocyclic compound Azacycle Azo compound Carbonic acid derivative Carbonyl group Cyclohexyl halide Hydrocarbon derivative Morpholine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organofluoride Organohalogen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazinane Propargyl-type 1,3-dipolar organic compound Tertiary aliphatic amine Tertiary amine Triazolone Trifluoromethylbenzene Aromatic heteromonocyclic compounds Detected and Not Quantified Aprepitant Drug Metabolism Action Pathway SMP0143117 logp 5.22 logp 4.46 ALOGPS logs -4.83 ALOGPS solubility 8.05e-03 g/l ALOGPS logp 4.66 ChemAxon pka_strongest_basic 3.57 ChemAxon iupac 5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl}-3H-1,2,4-triazol-3-one ChemAxon average_mass 538.467 ChemAxon mono_mass 538.181487822 ChemAxon smiles [H][C@](C)(O[C@@]1([H])OCCN(CC2=NC(=O)N=N2)[C@@]1([H])C1([H])CCC([H])(F)CC1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F ChemAxon formula C23H25F7N4O3 ChemAxon inchi InChI=1S/C23H25F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h8-10,12-13,17,19-20H,2-7,11H2,1H3/t12-,13?,17?,19+,20-/m1/s1 ChemAxon inchikey RRFQFDMDZFLXRY-GTQYJQEFSA-N ChemAxon polar_surface_area 75.85 ChemAxon refractivity 116.22 ChemAxon polarizability 47.07 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7221d8f460> DB00673 151165 133235 BE0000384