N-(4-ethanoylphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium-1-carboxamide

Systemtic Name: N-(4-ethanoylphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium-1-carboxamide Openeye Name: N-(4-acetylphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium-1-carboxamide CAS Name: N-(4-acetylphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium-1-carboxamide IUPAC Name: N-(4-acetylphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium-1-carboxamide Traditional Name: N-(4-acetylphenyl)-4-[4-(trifluoromethyl)benzyl]-1,4-diazepan-4-ium-1-carboxamide Formula: C22H25F3N3O2+ MolecularWeight: 420.44801

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)NC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C(F)(F)F

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)NC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C22H24F3N3O2/c1-16(29)18-5-9-20(10-6-18)26-21(30)28-12-2-11-27(13-14-28)15-17-3-7-19(8-4-17)22(23,24)25/h3-10H,2,11-15H2,1H3,(H,26,30)/p+1