3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

Systemtic Name: 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one Openeye Name: 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one CAS Name: 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]-1-[4-(2-pyrimidinyl)-1-piperazinyl]-1-propanone IUPAC Name: 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one Traditional Name: 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-[4-(2-pyrimidyl)piperazino]propan-1-one Formula: C22H27F3N7O3+ MolecularWeight: 494.49009

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC(=O)N2CCN(CC2)C3=NC=CC=N3)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCC(=O)N2CCN(CC2)C3=NC=CC=N3)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C22H26F3N7O3/c23-22(24,25)17-2-3-18(19(16-17)32(34)35)29-10-8-28(9-11-29)7-4-20(33)30-12-14-31(15-13-30)21-26-5-1-6-27-21/h1-3,5-6,16H,4,7-15H2/p+1