2-[4-(2-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 370672
• Molecular Formular: C18H18F4N4O
• Molecular Mass: 382.3553328
• Monoisotopic Mass: 382.1416741
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2c(cc(cc2)C)F)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C18H18F4N4O/c1-11-3-4-13(14(19)9-11)16(27)25-5-7-26(8-6-25)17-23-12(2)10-15(24-17)18(20,21)22/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: SZNPFJAZYJAKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-[4-(2-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-[4-(2-fluoro-4-methylbenzoyl)-1-piperazinyl]-4-methyl-6-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.813503
• LogD (pH = 7.4): 3.815915
• Log P: 3.815946
• Molar Refractivity: 93.5395 cm^3
• Polarizability: 33.208412 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -4.21
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3