1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]nipecotic acid Formula: C21H20F3NO4 MolecularWeight: 407.38301

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(C2=CC(=CC=C2)C(F)(F)F)C3=CC4=C(C=C3)OCO4)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC(=CC=C2)C(F)(F)F)C3=CC4=C(C=C3)OCO4)C(=O)O

InChI

InChI=1S/C21H20F3NO4/c22-21(23,24)16-5-1-3-13(9-16)19(25-8-2-4-15(11-25)20(26)27)14-6-7-17-18(10-14)29-12-28-17/h1,3,5-7,9-10,15,19H,2,4,8,11-12H2,(H,26,27)