N-(2-fluoro-4-methylphenyl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide

• ChemBase ID: 402375
• Molecular Formular: C16H16F4N4O
• Molecular Mass: 356.3180528
• Monoisotopic Mass: 356.12602403
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H16F4N4O/c1-10-2-3-13(12(17)8-10)24-14(25)9-22-15-21-7-5-11(23-15)4-6-16(18,19)20/h2-3,5,7-8H,4,6,9H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: PHFPAALWOMXDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methylphenyl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide
• IUPAC Traditional name: N-(2-fluoro-4-methylphenyl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide
• Synonyms: N~1~-(2-fluoro-4-methylphenyl)-N~2~-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2234685
• LogD (pH = 7.4): 3.2361567
• Log P: 3.2363443
• Molar Refractivity: 87.0843 cm^3
• Polarizability: 30.484686 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.96
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6