N-[3-(pyrrolidine-1-carbonyl)-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]phenyl]acetamide

• ChemBase ID: 401114
• Molecular Formular: C22H24F3N3O3
• Molecular Mass: 435.4394696
• Monoisotopic Mass: 435.1769763
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1ccc(OC(F)(F)F)cc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccc(cc2)OC(F)(F)F)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24F3N3O3/c1-15(29)27-19-11-17(10-18(12-19)21(30)28-8-2-3-9-28)14-26-13-16-4-6-20(7-5-16)31-22(23,24)25/h4-7,10-12,26H,2-3,8-9,13-14H2,1H3,(H,27,29)
• InChIKey: PZPWLVGMEARQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyrrolidine-1-carbonyl)-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]phenyl]acetamide
• IUPAC Traditional name: N-[3-(pyrrolidine-1-carbonyl)-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]phenyl]acetamide
• Synonyms: N-[3-(1-pyrrolidinylcarbonyl)-5-({[4-(trifluoromethoxy)benzyl]amino}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1833532
• LogD (pH = 7.4): 2.9168718
• Log P: 3.6286795
• Molar Refractivity: 108.2647 cm^3
• Polarizability: 41.244022 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -5.54
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7