2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one

Systemtic Name: 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Openeye Name: 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one CAS Name: 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]-1-piperazin-1-iumyl]methyl]-1H-quinazolin-4-one IUPAC Name: 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Traditional Name: 2-[[4-[3-(trifluoromethyl)benzyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Formula: C21H22F3N4O+ MolecularWeight: 403.42079

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)CC4=CC(=CC=C4)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)CC4=CC(=CC=C4)C(F)(F)F

InChI

InChI=1S/C21H21F3N4O/c22-21(23,24)16-5-3-4-15(12-16)13-27-8-10-28(11-9-27)14-19-25-18-7-2-1-6-17(18)20(29)26-19/h1-7,12H,8-11,13-14H2,(H,25,26,29)/p+1