1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one

C20H22F4N4O3 — CID 55515488

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CC(O)(c3nccn3C)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C20H22F4N4O3/c1-13(29)14-3-4-16(15(21)11-14)27-7-9-28(10-8-27)17(30)12-19(31,20(22,23)24)18-25-5-6-26(18)2/h3-6,11,31H,7-10,12H2,1-2H3
InChIKeyZKBLYSJOQYPEJJ-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.25
Rot. Bonds5

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one (PubChem CID 55515488) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
PubChem CID55515488
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CC(O)(c3nccn3C)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C20H22F4N4O3/c1-13(29)14-3-4-16(15(21)11-14)27-7-9-28(10-8-27)17(30)12-19(31,20(22,23)24)18-25-5-6-26(18)2/h3-6,11,31H,7-10,12H2,1-2H3
InChIKeyZKBLYSJOQYPEJJ-UHFFFAOYSA-N
XLogP2.25
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one
CID 55515908
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 46669876
(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 94796321
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55516298
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 41162819
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 41355245
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46668878
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
1-[4-[4-(1,5-dimethylpyrrole-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 31668550
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one (CID 55515488) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one is CC(=O)c1ccc(N2CCN(C(=O)CC(O)(c3nccn3C)C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one?
The InChIKey is ZKBLYSJOQYPEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O3/c1-13(29)14-3-4-16(15(21)11-14)27-7-9-28(10-8-27)17(30)12-19(31,20(22,23)24)18-25-5-6-26(18)2/h3-6,11,31H,7-10,12H2,1-2H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one has a molecular weight of 442.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one is sourced from PubChem (CID 55515488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).