Molecule ID: 44449087

IUPAC Name: N-[(2S)-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide

Description: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of p-[(trifluoromethyl)sulfanyl]benzoic acid with the amino group of (2S)-2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(trifluoromethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats. It has a role as an anthelminthic drug and a nematicide. It is a nitrile, an aryl sulfide, an aromatic ether, a member of (trifluoromethyl)benzenes and a secondary carboxamide.

SMILES: C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1

SELFIES: [C][C@][Branch1][Ring1][C][#N][Branch2][Ring1][#Branch1][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]

InChI: 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-/m0/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 5.2