1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one

C14H19F3N4O3 — CID 47020023

IUPAC1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
SMILESCC(=O)N1CCN(C(=O)CC(O)(c2nccn2C)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O3/c1-10(22)20-5-7-21(8-6-20)11(23)9-13(24,14(15,16)17)12-18-3-4-19(12)2/h3-4,24H,5-9H2,1-2H3
InChIKeyXYKYIXOHWSJFMZ-UHFFFAOYSA-N
MW348.33 g/mol
LogP0.25
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one

1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one (PubChem CID 47020023) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
PubChem CID47020023
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
SMILESCC(=O)N1CCN(C(=O)CC(O)(c2nccn2C)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O3/c1-10(22)20-5-7-21(8-6-20)11(23)9-13(24,14(15,16)17)12-18-3-4-19(12)2/h3-4,24H,5-9H2,1-2H3
InChIKeyXYKYIXOHWSJFMZ-UHFFFAOYSA-N
XLogP0.25
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one (CID 47020023) is 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one is CC(=O)N1CCN(C(=O)CC(O)(c2nccn2C)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one?
The InChIKey is XYKYIXOHWSJFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-10(22)20-5-7-21(8-6-20)11(23)9-13(24,14(15,16)17)12-18-3-4-19(12)2/h3-4,24H,5-9H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one?
1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one has a molecular weight of 348.33 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one is sourced from PubChem (CID 47020023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).