4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxidanylidene-ethyl]-2H-phthalazin-1-one

Systemtic Name: 4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxidanylidene-ethyl]-2H-phthalazin-1-one Openeye Name: 4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxo-ethyl]-2H-phthalazin-1-one CAS Name: 4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl]-2-oxoethyl]-2H-phthalazin-1-one IUPAC Name: 4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one Traditional Name: 4-[2-keto-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino]ethyl]-2H-phthalazin-1-one Formula: C21H18F3N5O4 MolecularWeight: 461.39393

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])C(=O)CC3=NNC(=O)C4=CC=CC=C43

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])C(=O)CC3=NNC(=O)C4=CC=CC=C43

InChI

InChI=1S/C21H18F3N5O4/c22-21(23,24)13-5-6-17(18(11-13)29(32)33)27-7-9-28(10-8-27)19(30)12-16-14-3-1-2-4-15(14)20(31)26-25-16/h1-6,11H,7-10,12H2,(H,26,31)