N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase ID: 754300
• Molecular Formular: C20H22F3N5O2
• Molecular Mass: 421.4161896
• Monoisotopic Mass: 421.17255963
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C20H22F3N5O2/c1-27(12-15-6-7-24-13-26-15)18(29)10-17-19(30)25-8-9-28(17)11-14-4-2-3-5-16(14)20(21,22)23/h2-7,13,17H,8-12H2,1H3,(H,25,30)
• InChIKey: IIDXIZIHILCUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• Synonyms: N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(4-pyrimidinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6191143
• LogD (pH = 7.4): 0.9587956
• Log P: 0.9654794
• Molar Refractivity: 104.3085 cm^3
• Polarizability: 39.042133 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -1.72
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6