1-[[2-chloranyl-5-(trifluoromethyl)phenyl]-isoquinolin-6-yl-methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[[2-chloranyl-5-(trifluoromethyl)phenyl]-isoquinolin-6-yl-methyl]piperidine-3-carboxylic acid Openeye Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-isoquinolyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-isoquinolinyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]piperidine-3-carboxylic acid Traditional Name: 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-isoquinolyl)methyl]nipecotic acid Formula: C23H20ClF3N2O2 MolecularWeight: 448.86531

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H20ClF3N2O2/c24-20-6-5-18(23(25,26)27)11-19(20)21(29-9-1-2-17(13-29)22(30)31)15-3-4-16-12-28-8-7-14(16)10-15/h3-8,10-12,17,21H,1-2,9,13H2,(H,30,31)