1-[[2-chloranyl-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[[2-chloranyl-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]isonipecotic acid Formula: C21H21ClF3NO3 MolecularWeight: 427.84455

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C(C2=C(C=CC(=C2)C(F)(F)F)Cl)N3CCC(CC3)C(=O)O

Isomeric SMILES

COC1=CC=CC(=C1)C(C2=C(C=CC(=C2)C(F)(F)F)Cl)N3CCC(CC3)C(=O)O

InChI

InChI=1S/C21H21ClF3NO3/c1-29-16-4-2-3-14(11-16)19(26-9-7-13(8-10-26)20(27)28)17-12-15(21(23,24)25)5-6-18(17)22/h2-6,11-13,19H,7-10H2,1H3,(H,27,28)