Almorexant hydrochloride

• Catalog: OFC913358937
• CAS: 913358-93-7
• Category: Fluorinated APIs
• Synonyms: Almorexant HCl; 2(1H)-Isoquinolineacetamide, 3,4- dihydro-6,7-dimethoxy-N-methyl-α-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-, hydrochloride (1:1), (αR,1S)-
• Purity: 98%

• IUPAC Name: (2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide;hydrochloride
• 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
• InChI Key: BYGBTDRDPBJUBB-LHIMUUITSA-N
• Isomeric 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.Cl
• EC Number: 695-905-6

• Molecular Formula: C29H32ClF3N2O3
• Molecular Weight: 549.02

• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 548.2053551 g/mol
• Monoisotopic Mass: 548.2053551 g/mol
• Topological Polar Surface Area: 50.8Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 722