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

Systemtic Name: 1-[[4-chloranyl-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid Openeye Name: 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid CAS Name: 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(methylthio)phenyl]methyl]-2-piperidinecarboxylic acid IUPAC Name: 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid Traditional Name: 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(methylthio)phenyl]methyl]pipecolinic acid Formula: C21H21ClF3NO2S MolecularWeight: 443.91015

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(C2=CC(=C(C=C2)Cl)C(F)(F)F)N3CCCCC3C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CC(=C(C=C2)Cl)C(F)(F)F)N3CCCCC3C(=O)O

InChI

InChI=1S/C21H21ClF3NO2S/c1-29-15-8-5-13(6-9-15)19(26-11-3-2-4-18(26)20(27)28)14-7-10-17(22)16(12-14)21(23,24)25/h5-10,12,18-19H,2-4,11H2,1H3,(H,27,28)