1-[[2,4-bis(fluoranyl)phenyl]-isoquinolin-6-yl-methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[[2,4-bis(fluoranyl)phenyl]-isoquinolin-6-yl-methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(2,4-difluorophenyl)-(6-isoquinolyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(2,4-difluorophenyl)-(6-isoquinolinyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(2,4-difluorophenyl)-isoquinolin-6-ylmethyl]piperidine-3-carboxylic acid Traditional Name: 1-[(2,4-difluorophenyl)-(6-isoquinolyl)methyl]nipecotic acid Formula: C22H20F2N2O2 MolecularWeight: 382.403206

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(C2=CC3=C(C=C2)C=NC=C3)C4=C(C=C(C=C4)F)F)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC3=C(C=C2)C=NC=C3)C4=C(C=C(C=C4)F)F)C(=O)O

InChI

InChI=1S/C22H20F2N2O2/c23-18-5-6-19(20(24)11-18)21(26-9-1-2-17(13-26)22(27)28)15-3-4-16-12-25-8-7-14(16)10-15/h3-8,10-12,17,21H,1-2,9,13H2,(H,27,28)