4-(pyridin-4-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-(pyridin-4-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-(4-pyridylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-(pyridin-4-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-(pyridin-4-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(4-pyridylmethyl)-1-[3-(trifluoromethyl)benzyl]-1,4-diazepan-1-ium-5-one Formula: C19H21F3N3O+ MolecularWeight: 364.38475

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CC2=CC=NC=C2)CC3=CC(=CC=C3)C(F)(F)F

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CC=NC=C2)CC3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C19H20F3N3O/c20-19(21,22)17-3-1-2-16(12-17)13-24-9-6-18(26)25(11-10-24)14-15-4-7-23-8-5-15/h1-5,7-8,12H,6,9-11,13-14H2/p+1