3-[1-[3,5-bis(trifluoromethyl)phenyl]carbonyl-2-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]isoquinoline-1-carboxamide

Systemtic Name: 3-[1-[3,5-bis(trifluoromethyl)phenyl]carbonyl-2-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]isoquinoline-1-carboxamide Openeye Name: 3-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]isoquinoline-1-carboxamide CAS Name: 3-[1-[[3,5-bis(trifluoromethyl)phenyl]-oxomethyl]-2-[(4-chlorophenyl)methyl]-1-piperidin-1-iumyl]-1-isoquinolinecarboxamide IUPAC Name: 3-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]isoquinoline-1-carboxamide Traditional Name: 3-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-chlorobenzyl)piperidin-1-ium-1-yl]isoquinoline-1-carboxamide Formula: C31H25ClF6N3O2+ MolecularWeight: 620.992519

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[N+](C(C1)CC2=CC=C(C=C2)Cl)(C3=CC4=CC=CC=C4C(=N3)C(=O)N)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

Isomeric SMILES

C1CC[N+](C(C1)CC2=CC=C(C=C2)Cl)(C3=CC4=CC=CC=C4C(=N3)C(=O)N)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C31H24ClF6N3O2/c32-23-10-8-18(9-11-23)13-24-6-3-4-12-41(24,26-16-19-5-1-2-7-25(19)27(40-26)28(39)42)29(43)20-14-21(30(33,34)35)17-22(15-20)31(36,37)38/h1-2,5,7-11,14-17,24H,3-4,6,12-13H2,(H-,39,42)/p+1