2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]-N-phenyl-ethanamide

Systemtic Name: 2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]-N-phenyl-ethanamide Openeye Name: 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-ium-1-yl]-N-phenyl-acetamide CAS Name: 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-ium-1-yl]-N-phenylacetamide IUPAC Name: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]-N-phenylacetamide Traditional Name: 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-ium-1-yl]-N-phenyl-acetamide Formula: C19H21ClF3N4O+ MolecularWeight: 413.84445

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=C(C=C(C=N2)C(F)(F)F)Cl)CC(=O)NC3=CC=CC=C3

Isomeric SMILES

C1C[NH+](CCN(C1)C2=C(C=C(C=N2)C(F)(F)F)Cl)CC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C19H20ClF3N4O/c20-16-11-14(19(21,22)23)12-24-18(16)27-8-4-7-26(9-10-27)13-17(28)25-15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13H2,(H,25,28)/p+1