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

C19H23F3N4O2 — CID 55535125

IUPAC4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)CC(O)(c2nccn2C)C(F)(F)F)C(c2ccccc2)C1
InChIInChI=1S/C19H23F3N4O2/c1-24-10-11-26(15(13-24)14-6-4-3-5-7-14)16(27)12-18(28,19(20,21)22)17-23-8-9-25(17)2/h3-9,15,28H,10-13H2,1-2H3
InChIKeySQPLTVSGIWCORK-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.08
Rot. Bonds4

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

4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one (PubChem CID 55535125) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
PubChem CID55535125
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)CC(O)(c2nccn2C)C(F)(F)F)C(c2ccccc2)C1
InChIInChI=1S/C19H23F3N4O2/c1-24-10-11-26(15(13-24)14-6-4-3-5-7-14)16(27)12-18(28,19(20,21)22)17-23-8-9-25(17)2/h3-9,15,28H,10-13H2,1-2H3
InChIKeySQPLTVSGIWCORK-UHFFFAOYSA-N
XLogP2.08
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one (CID 55535125) is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one is CN1CCN(C(=O)CC(O)(c2nccn2C)C(F)(F)F)C(c2ccccc2)C1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is SQPLTVSGIWCORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-24-10-11-26(15(13-24)14-6-4-3-5-7-14)16(27)12-18(28,19(20,21)22)17-23-8-9-25(17)2/h3-9,15,28H,10-13H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 396.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 55535125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).