1-[(4-methylsulfanylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(4-methylsulfanylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(4-methylsulfanylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid CAS Name: 1-[[4-(methylthio)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-methylsulfanylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid Traditional Name: 1-[[4-(methylthio)phenyl]-[3-(trifluoromethyl)phenyl]methyl]isonipecotic acid Formula: C21H22F3NO2S MolecularWeight: 409.46509

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(C2=CC(=CC=C2)C(F)(F)F)N3CCC(CC3)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CC(=CC=C2)C(F)(F)F)N3CCC(CC3)C(=O)O

InChI

InChI=1S/C21H22F3NO2S/c1-28-18-7-5-14(6-8-18)19(25-11-9-15(10-12-25)20(26)27)16-3-2-4-17(13-16)21(22,23)24/h2-8,13,15,19H,9-12H2,1H3,(H,26,27)