1-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid CAS Name: 1-[[4-(methylthio)phenyl]-[2-(trifluoromethyl)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid Traditional Name: 1-[[4-(methylthio)phenyl]-[2-(trifluoromethyl)phenyl]methyl]nipecotic 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=C2C(F)(F)F)N3CCCC(C3)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CC=CC=C2C(F)(F)F)N3CCCC(C3)C(=O)O

InChI

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