4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one

C23H29FN2O2S — CID 54486142

IUPAC4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one
SMILESO=C(CC(F)N1CCN(CCCSc2ccccc2)CC1)C(O)c1ccccc1
InChIInChI=1S/C23H29FN2O2S/c24-22(18-21(27)23(28)19-8-3-1-4-9-19)26-15-13-25(14-16-26)12-7-17-29-20-10-5-2-6-11-20/h1-6,8-11,22-23,28H,7,12-18H2
InChIKeyXSLBZRBQSBJFJD-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.77
Rot. Bonds10

About 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one

4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one (PubChem CID 54486142) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one
PubChem CID54486142
Molecular FormulaC23H29FN2O2S
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC Name4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one
SMILESO=C(CC(F)N1CCN(CCCSc2ccccc2)CC1)C(O)c1ccccc1
InChIInChI=1S/C23H29FN2O2S/c24-22(18-21(27)23(28)19-8-3-1-4-9-19)26-15-13-25(14-16-26)12-7-17-29-20-10-5-2-6-11-20/h1-6,8-11,22-23,28H,7,12-18H2
InChIKeyXSLBZRBQSBJFJD-UHFFFAOYSA-N
XLogP3.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-Fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one
CID 23329066
4-(4-Benzyl-4-hydroxypiperidin-1-yl)-4-fluoro-1-hydroxy-1-phenylbutan-2-one
CID 54433710
3-(4-Fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 86927653
3-(2-Fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 134006226
2-(4-Fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 134012438
(2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one
CID 11792540
2,3-Dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone
CID 86905324
1-[4-(2-Hydroxy-2-phenylethyl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 86905338
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one
CID 101089529
(2S,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one
CID 101089532
(2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one
CID 101089533

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one?
The IUPAC name of 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one (CID 54486142) is 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one.
What is the SMILES notation for 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one?
The canonical SMILES for 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one is O=C(CC(F)N1CCN(CCCSc2ccccc2)CC1)C(O)c1ccccc1.
What is the InChIKey of 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one?
The InChIKey is XSLBZRBQSBJFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2S/c24-22(18-21(27)23(28)19-8-3-1-4-9-19)26-15-13-25(14-16-26)12-7-17-29-20-10-5-2-6-11-20/h1-6,8-11,22-23,28H,7,12-18H2.
What are the key properties of 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one?
4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one has a molecular weight of 416.56 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one is sourced from PubChem (CID 54486142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).