1-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 653446
• Molecular Formular: C19H17F3N2O2
• Molecular Mass: 362.3456896
• Monoisotopic Mass: 362.12421245
• SMILES: C1(=O)NC(C(=O)NCCc2cc(C(F)(F)F)ccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O2/c20-19(21,22)14-6-3-4-12(10-14)8-9-23-18(26)16-11-13-5-1-2-7-15(13)17(25)24-16/h1-7,10,16H,8-9,11H2,(H,23,26)(H,24,25)
• InChIKey: VZELDDWKTTUXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 1-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: 1-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.635156
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0851064
• LogD (pH = 7.4): 3.0851064
• Log P: 3.0851066
• Molar Refractivity: 91.2328 cm^3
• Polarizability: 33.51549 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.99
• LOG S: -3.54
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5