almorexant hydrochloride

almorexant hydrochloride

CAS: 913358-93-7

Formula: C29H32ClF3N2O3

SMILES: Cl.CNC(=O)[C@H](N1CCC2=CC(OC)=C(OC)C=C2[C@@H]1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

IUPAC: (2R)-2-[(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-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-;/m1./s1

Composition: C (63.44%), H (5.88%), Cl (6.46%), F (10.38%), N (5.10%), O (8.74%)

Molar Mass: 549.03

Atom Count: 70

Heavy Atom Count: 38

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	2
Exact Mass	548.2053551
Formal Charge	0
FSP3	0.34
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	BYGBTDRDPBJUBB-LHIMUUITSA-N
Lipinski's Rule of Five
Molar Refractivity	137.61
Topological Polar Surface Area	50.8
Polarizability	52.07
Ring Count	4
Rotatable Bond Count	9

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Purity	LeadTime	CAS	PacketSize	UnitPrice
99.98%	<7 Days	913358-93-7		$70.13-$1,481.04$70.13$147.73$246.84$851.79$1,481.04