Adomeglivant
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
Molecular Identity
Adomeglivant
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
PubChem CID: 91933867
2D Structure
Properties
C32H36F3NO4
Molecular Formula
555.60
Molecular Weight
g/mol
555.2596
Exact Mass
Da
8.1
XLogP
Above Lipinski threshold
75.6
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
798
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC(=CC(=C1C2=CC=C(C=C2)C(C)(C)C)C)OC(CCC(F)(F)F)C3=CC=C(C=C3)C(=O)NCCC(=O)OIsomeric SMILES
SMILES: CC1=CC(=CC(=C1C2=CC=C(C=C2)C(C)(C)C)C)O[C@@H](CCC(F)(F)F)C3=CC=C(C=C3)C(=O)NCCC(=O)OSynonyms(20)
Adomeglivant1488363-78-5LY2409021Adomeglivant, (-)-74Z5ZL2KVGLY-24090213-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acidadomeglivantum(-)-adomeglivant3-((4-((1S)-1-(4-(4-tert-butylphenyl)-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl)benzoyl)amino)propanoic acidRefChem:1098133-((4-((1S)-1-((4'-tert-butyl-2,6-dimethyl-(1,1'-biphenyl)-4-yl)oxy)-4,4,4-trifluorobutyl)phenyl)formamido)propanoic acid3-(4-((1R)-1-((4'-tert-butyl-2,6-dimethylbiphenyl-4-yl)oxy)-4,4,4-trifluorobutyl)benzamido)propanoic acid3-(4-((1S)-1-((4'-TERT-BUTYL-2,6-DIMETHYLBIPHENYL-4-YL)OXY)-4,4,4-TRIFLUOROBUTYL)BENZAMIDO)PROPANOIC ACID3-(4-1-((4'-tert-butyl-2,6-dimethylbiphenyl-4-yl)oxy)-4,4,4-trifluorobutyl)benzamido)propanoic acid
Data from PubChem (NCBI)
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