5-{4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl}-4-chloro-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 96025
• Molecular Formular: C23H17ClF6N4O2
• Molecular Mass: 530.8500992
• Monoisotopic Mass: 530.0944228
• SMILES: n1(c2ccccc2)c(=O)c(c(N2CCN(C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)cn1)Cl
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCN(CC1)c1cnn(c(=O)c1Cl)c1ccccc1
• InChI: InChI=1S/C23H17ClF6N4O2/c24-19-18(13-31-34(21(19)36)17-4-2-1-3-5-17)32-6-8-33(9-7-32)20(35)14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h1-5,10-13H,6-9H2
• InChIKey: VLVZYXSSBCJYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl}-4-chloro-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl}-4-chloro-2-phenylpyridazin-3-one
• Synonyms: 5-{4-[3,5-bis(trifluoromethyl)benzoyl]piperazino}-4-chloro-2-phenylpyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD02089907
• PubChem SID: 162082674
• PubChem CID: 2780849

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6049533
• LogD (pH = 7.4): 4.6049557
• Log P: 4.6049557
• Molar Refractivity: 122.0599 cm^3
• Polarizability: 43.240433 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false