2-hexyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]carbonyl-phthalazin-1-one

Systemtic Name: 2-hexyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]carbonyl-phthalazin-1-one Openeye Name: 2-hexyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phthalazin-1-one CAS Name: 2-hexyl-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl]-oxomethyl]-1-phthalazinone IUPAC Name: 2-hexyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phthalazin-1-one Traditional Name: 2-hexyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phthalazin-1-one Formula: C26H28F3N5O4 MolecularWeight: 531.52683

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CCCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C26H28F3N5O4/c1-2-3-4-7-12-33-24(35)20-9-6-5-8-19(20)23(30-33)25(36)32-15-13-31(14-16-32)21-11-10-18(26(27,28)29)17-22(21)34(37)38/h5-6,8-11,17H,2-4,7,12-16H2,1H3