1-[[2-chloranyl-5-(trifluoromethyl)phenyl]-isoquinolin-6-yl-methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[[2-chloranyl-5-(trifluoromethyl)phenyl]-isoquinolin-6-yl-methyl]piperidine-4-carboxylic acid Openeye Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-isoquinolyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-isoquinolinyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid Traditional Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-isoquinolyl)methyl]isonipecotic acid Formula: C23H20ClF3N2O2 MolecularWeight: 448.86531

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C(C2=CC3=C(C=C2)C=NC=C3)C4=C(C=CC(=C4)C(F)(F)F)Cl

Isomeric SMILES

C1CN(CCC1C(=O)O)C(C2=CC3=C(C=C2)C=NC=C3)C4=C(C=CC(=C4)C(F)(F)F)Cl

InChI

InChI=1S/C23H20ClF3N2O2/c24-20-4-3-18(23(25,26)27)12-19(20)21(29-9-6-14(7-10-29)22(30)31)16-1-2-17-13-28-8-5-15(17)11-16/h1-5,8,11-14,21H,6-7,9-10H2,(H,30,31)