4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide

C13H17F3N6O2 — CID 110911027

IUPAC4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide
SMILESCC(C)c1nc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)n[nH]1
InChIInChI=1S/C13H17F3N6O2/c1-7(2)9-19-11(21-20-9)18-8(23)6-12(24,13(14,15)16)10-17-4-5-22(10)3/h4-5,7,24H,6H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyPORXUZXIJNOKFS-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.44
Rot. Bonds5

About 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide

4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide (PubChem CID 110911027) has the molecular formula C13H17F3N6O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide
PubChem CID110911027
Molecular FormulaC13H17F3N6O2
Molecular Weight346.31 g/mol
Exact Mass346.14
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide
SMILESCC(C)c1nc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)n[nH]1
InChIInChI=1S/C13H17F3N6O2/c1-7(2)9-19-11(21-20-9)18-8(23)6-12(24,13(14,15)16)10-17-4-5-22(10)3/h4-5,7,24H,6H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyPORXUZXIJNOKFS-UHFFFAOYSA-N
XLogP1.44
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide (CID 110911027) is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide is CC(C)c1nc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)n[nH]1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide?
The InChIKey is PORXUZXIJNOKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O2/c1-7(2)9-19-11(21-20-9)18-8(23)6-12(24,13(14,15)16)10-17-4-5-22(10)3/h4-5,7,24H,6H2,1-3H3,(H2,18,19,20,21,23).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide?
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide has a molecular weight of 346.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanamide is sourced from PubChem (CID 110911027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).