2-[1-[3,5-bis(trifluoromethyl)phenyl]carbonyl-2-[(4-nitrophenyl)methyl]piperidin-1-ium-1-yl]quinazoline-4-carboxamide

Systemtic Name: 2-[1-[3,5-bis(trifluoromethyl)phenyl]carbonyl-2-[(4-nitrophenyl)methyl]piperidin-1-ium-1-yl]quinazoline-4-carboxamide Openeye Name: 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-nitrophenyl)methyl]piperidin-1-ium-1-yl]quinazoline-4-carboxamide CAS Name: 2-[1-[[3,5-bis(trifluoromethyl)phenyl]-oxomethyl]-2-[(4-nitrophenyl)methyl]-1-piperidin-1-iumyl]-4-quinazolinecarboxamide IUPAC Name: 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-nitrophenyl)methyl]piperidin-1-ium-1-yl]quinazoline-4-carboxamide Traditional Name: 2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-nitrobenzyl)piperidin-1-ium-1-yl]quinazoline-4-carboxamide Formula: C30H24F6N5O4+ MolecularWeight: 632.533079

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[N+](C(C1)CC2=CC=C(C=C2)[N+](=O)[O-])(C3=NC4=CC=CC=C4C(=N3)C(=O)N)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

Isomeric SMILES

C1CC[N+](C(C1)CC2=CC=C(C=C2)[N+](=O)[O-])(C3=NC4=CC=CC=C4C(=N3)C(=O)N)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C30H23F6N5O4/c31-29(32,33)19-14-18(15-20(16-19)30(34,35)36)27(43)41(28-38-24-7-2-1-6-23(24)25(39-28)26(37)42)12-4-3-5-22(41)13-17-8-10-21(11-9-17)40(44)45/h1-2,6-11,14-16,22H,3-5,12-13H2,(H-,37,42)/p+1