(2R)-2-[(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl]-N-methyl-2-phenylacetamide hydrochloride

• ChemBase ID: 313223
• Molecular Formular: C29H32ClF3N2O3
• Molecular Mass: 549.0241896
• Monoisotopic Mass: 548.20535523
• SMILES: c1cc(ccc1)[C@H](C(=O)NC)N1CCc2c([C@@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC.Cl
• Canonical SMILES: CNC(=O)[C@H](N1CCc2c([C@@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1.Cl
• InChI: InChI=1S/C29H31F3N2O3.ClH/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32;/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35);1H/t24-,27+;/m0./s1
• InChIKey: BYGBTDRDPBJUBB-LHIMUUITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl]-N-methyl-2-phenylacetamide hydrochloride
• IUPAC Traditional name: almorexant hydrochloride
• Synonyms: Almorexant HCl

Database IDs

• CAS Number: 913358-93-7

CALCULATED PROPERTIES

• Acid pKa: 15.250732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.134412
• LogD (pH = 7.4): 5.6412334
• Log P: 5.865653
• Molar Refractivity: 137.6106 cm^3
• Polarizability: 52.074375 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: OX Receptor