N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 464331
• Molecular Formular: C19H18F4N2O
• Molecular Mass: 366.3526328
• Monoisotopic Mass: 366.13552609
• SMILES: N1(C(C(=O)NCc2cc(C(F)(F)F)cc(c2)F)Cc2c(C1)cccc2)C
• Canonical SMILES: Fc1cc(CNC(=O)C2Cc3ccccc3CN2C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F4N2O/c1-25-11-14-5-3-2-4-13(14)8-17(25)18(26)24-10-12-6-15(19(21,22)23)9-16(20)7-12/h2-7,9,17H,8,10-11H2,1H3,(H,24,26)
• InChIKey: LPGSGIUCGCMZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3798504
• LogD (pH = 7.4): 3.6836264
• Log P: 3.8062277
• Molar Refractivity: 91.2618 cm^3
• Polarizability: 33.710617 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.37
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4