1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-[2-(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=CC3=C(C=C2)OCO3)C4=CC=CC=C4C(F)(F)F)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC3=C(C=C2)OCO3)C4=CC=CC=C4C(F)(F)F)C(=O)O

InChI

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