N-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]acetamide

• ChemBase ID: 416529
• Molecular Formular: C27H26F3N3O2
• Molecular Mass: 481.5094496
• Monoisotopic Mass: 481.19771175
• SMILES: N1(C(=O)c2cc(NC(=O)C)cc(c2)CNCc2ccc(C(F)(F)F)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccc(cc2)C(F)(F)F)cc(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H26F3N3O2/c1-18(34)32-25-13-20(16-31-15-19-6-8-24(9-7-19)27(28,29)30)12-23(14-25)26(35)33-11-10-21-4-2-3-5-22(21)17-33/h2-9,12-14,31H,10-11,15-17H2,1H3,(H,32,34)
• InChIKey: RSKLFTNPUNRBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]acetamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]acetamide
• Synonyms: N-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-({[4-(trifluoromethyl)benzyl]amino}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.979664
• LogD (pH = 7.4): 3.7135088
• Log P: 4.4339805
• Molar Refractivity: 131.5493 cm^3
• Polarizability: 48.17702 Å^3
• Polar Surface Area: 61.44 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: 3.97
• LOG S: -6.64
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6