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

C19H23F3N4O3 — CID 55515908

IUPAC4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CC(O)(c2nccn2C)C(F)(F)F)CC1
InChIInChI=1S/C19H23F3N4O3/c1-24-8-7-23-17(24)18(28,19(20,21)22)13-16(27)26-11-9-25(10-12-26)14-5-3-4-6-15(14)29-2/h3-8,28H,9-13H2,1-2H3
InChIKeyXZDCAWANXTWKDO-UHFFFAOYSA-N
MW412.41 g/mol
LogP1.92
Rot. Bonds5

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

4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one (PubChem CID 55515908) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one
PubChem CID55515908
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CC(O)(c2nccn2C)C(F)(F)F)CC1
InChIInChI=1S/C19H23F3N4O3/c1-24-8-7-23-17(24)18(28,19(20,21)22)13-16(27)26-11-9-25(10-12-26)14-5-3-4-6-15(14)29-2/h3-8,28H,9-13H2,1-2H3
InChIKeyXZDCAWANXTWKDO-UHFFFAOYSA-N
XLogP1.92
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide
CID 86966329
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
4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)-N-[(2-morpholin-4-ylphenyl)methyl]butanamide
CID 55515605
2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 5075604
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41337436
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 113078007
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 12017077
2-(2-aminophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129452501
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one (CID 55515908) is 4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one is COc1ccccc1N1CCN(C(=O)CC(O)(c2nccn2C)C(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one?
The InChIKey is XZDCAWANXTWKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-24-8-7-23-17(24)18(28,19(20,21)22)13-16(27)26-11-9-25(10-12-26)14-5-3-4-6-15(14)29-2/h3-8,28H,9-13H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one has a molecular weight of 412.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one is sourced from PubChem (CID 55515908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).