Pecavaptan
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
Molecular Identity
Pecavaptan
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID: 121301508
2D Structure
Properties
C22H19Cl2F3N6O3
Molecular Formula
543.30
Molecular Weight
g/mol
542.0848
Exact Mass
Da
3.8
XLogP
Drug-like (Lipinski: < 5)
107
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
816
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
PecavaptanPecavaptan [INN]1914998-56-344Q500OSL4BAY 1753011BAY-1753011PECAVAPTAN [WHO-DD]UNII-44Q500OSL43H-1,2,4-Triazol-3-one, 5-(4-chlorophenyl)-2-((1-(3-chlorophenyl)-5-((1S)-1-hydroxyethyl)-1H-1,2,4-triazol-3-yl)methyl)-2,4-dihydro-4-((2S)-3,3,3-trifluoro-2-hydroxypropyl)-5-(4-Chlorophenyl)-2-((1-(3-chlorophenyl)-5-((1S)-1-hydroxyethyl)-1H-1,2,4-triazol-3-yl)methyl)-4-((2S)-3,3,3-trifluoro-2-hydroxypropyl)-2,4-dihydro-3H-1,2,4-triazol-3-onepecavaptanumRefChem:170638Pecavaptan?orb1739414CHEMBL4594444
Data from PubChem (NCBI)
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