US10196385, Example 1
N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide
Molecular Identity
US10196385, Example 1
N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID: 135205863
2D Structure
Properties
C21H23F3N6O2
Molecular Formula
448.40
Molecular Weight
g/mol
448.1835
Exact Mass
Da
2.5
XLogP
Drug-like (Lipinski: < 5)
88.9
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
8
H-Bond Acceptors
668
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(N(C=N1)C)C2=NNC(=N2)C3CC(CCO3)N(C)C(=O)C4=CC(=CC=C4)C(F)(F)FIsomeric SMILES
SMILES: CC1=C(N(C=N1)C)C2=NNC(=N2)[C@@H]3C[C@@H](CCO3)N(C)C(=O)C4=CC(=CC=C4)C(F)(F)FSynonyms(12)
US10196385, Example 11998714-25-2LY3325656orb1739475CHEMBL4633161SCHEMBL20374883LEKZBCFOSTUBJZ-CVEARBPZSA-NBDBM332762GLXC-22150LY3325656?Cis-(chiral)-N-[(2-[5-(1,4-Dimethyl-1H-imidazol-5-yl)-4H-1,2,4-triazol-3-yl]tetrahydro-2H-pyran-4-yl]-N-methyl-3-(trifluoromethyl)benzamide, Isomer 1N-((2S,4R)-2-(5-(1,4-dimethyl-1H-imidazol-5-yl)-4H-1,2,4-triazol-3-yl)tetrahydro-2H-pyran-4-yl)-N-methyl-3-(trifluoromethyl)benzamide
Data from PubChem (NCBI)
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Drug Network
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