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

Systemtic Name: 1-[(4-methylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(4-methylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid CAS Name: 1-[[4-(methylthio)phenyl]-[4-(trifluoromethyl)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-methylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid Traditional Name: 1-[[4-(methylthio)phenyl]-[4-(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=C(C=C2)C(F)(F)F)N3CCC(CC3)C(=O)O

Isomeric SMILES

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

InChI

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