7-methoxycarbonyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-olate

Systemtic Name: 7-methoxycarbonyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-olate Openeye Name: 7-methoxycarbonyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-olate CAS Name: 7-methoxycarbonyl-2-[[4-[3-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]methyl]-4-quinazolinolate IUPAC Name: 7-methoxycarbonyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-olate Traditional Name: 7-carbomethoxy-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-olate Formula: C22H21F3N4O3 MolecularWeight: 446.42235

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=NC(=N2)C[NH+]3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)[O-]

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=NC(=N2)C[NH+]3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)[O-]

InChI

InChI=1S/C22H21F3N4O3/c1-32-21(31)14-5-6-17-18(11-14)26-19(27-20(17)30)13-28-7-9-29(10-8-28)16-4-2-3-15(12-16)22(23,24)25/h2-6,11-12H,7-10,13H2,1H3,(H,26,27,30)