(2R)-2-[(1S)-6,7-Dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-3,4-dihydro-2(1H)-isoquinolinyl]-N-methyl-2-phenylacetamide
[CAS# 871224-63-4]

Identification

• Name: (2R)-2-[(1S)-6,7-Dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-3,4-dihydro-2(1H)-isoquinolinyl]-N-methyl-2-phenylacetamide
• Synonyms: "(R)-2-((S)-6,7-dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide"; (2R)-2-[(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-3,4-dihydroisoquinolin-2(1H)-yl]-N-methyl-2-phenylethanamide; (R)-2-((S)-6,7-dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide
• Molecular Formula: C₂₉H₃₁F₃N₂O₃
• Molecular Weight: 512.56
• CAS Registry Number: 871224-63-4
• SMILES: CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC
• InChI: 1S/C29H31F3N2O3/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)/t24-,27+/m0/s1
• InChIKey: DKMACHNQISHMDN-RPLLCQBOSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 620.4±55.0°C at 760 mmHg (Cal.)
• Flash point: 329.0±31.5°C (Cal.)
• Refractive index: 1.554 (Cal.)

Safety Data

• Safety Description: IRRITANT

References

• (1): Martín Fañanás-Mastral, Johannes F. Teichert, José Antonio Fernández-Salas, Dorus Heijnen and Ben L. Feringa. Enantioselective synthesis of almorexant via iridium-catalysed intramolecular allylic amidation, Org. Biomol. Chem., 2013, 11, 4521.