1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-[4-(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=C(C=C2)C(F)(F)F)C3=CC4=C(C=C3)OCO4)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C21H20F3NO4/c22-21(23,24)16-6-3-13(4-7-16)19(25-9-1-2-15(11-25)20(26)27)14-5-8-17-18(10-14)29-12-28-17/h3-8,10,15,19H,1-2,9,11-12H2,(H,26,27)