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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-[4-(trifluoromethyl)phenyl]methyl]isonipecotic acid Formula: C21H20F3NO4 MolecularWeight: 407.38301

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C(C2=CC=C(C=C2)C(F)(F)F)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CN(CCC1C(=O)O)C(C2=CC=C(C=C2)C(F)(F)F)C3=CC4=C(C=C3)OCO4

InChI

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