Almorexant
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide
Molecular Identity
Almorexant
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide
PubChem CID: 23727689
Almorexant is a member of isoquinolines.
2D Structure
Properties
C29H31F3N2O3
Molecular Formula
512.60
Molecular Weight
g/mol
512.2287
Exact Mass
Da
6
XLogP
Above Lipinski threshold
50.8
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
7
H-Bond Acceptors
722
Complexity
SMILES
Canonical SMILES
SMILES: CNC(=O)C(C1=CC=CC=C1)N2CCC3=CC(=C(C=C3C2CCC4=CC=C(C=C4)C(F)(F)F)OC)OCIsomeric SMILES
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)OCSynonyms(20)
Almorexant871224-64-5ACT-0785739KCW39P2EI(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-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-phenylacetamideDTXSID801007352((2r)-2-((1s)-6,7-dimethoxy-1-(2-(4-trifluoromethylphenyl)-ethyl)-3,4-dihydro-1h-isoquinolin-2-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-PHENYLACETAMIDEalmorexantum(2R)-2-((1S)-6,7-dimethoxy-1-(2-(4-(trifluoromethyl)phenyl)ethyl)-3,4-dihydro-1H-isoquinolin-2-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-phenylacetamideRefChem:110942DTXCID601510175(2R)-2-((1S)-6,7-dimethoxy-1-(2-(4-(trifluoromethyl)phenyl)ethyl)-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-methyl-2-phenylacetamide
Data from PubChem (NCBI)
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