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

C23H29FN2O2S — CID 23329066

IUPAC4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one
SMILESO=C(c1ccccc1)C(O)CC(F)N1CCN(CCCSc2ccccc2)CC1
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/h1-6,8-11,21-22,27H,7,12-18H2
InChIKeyVIQXCSNUIDWSHQ-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.72
Rot. Bonds10

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

4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one (PubChem CID 23329066) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is 4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one
PubChem CID23329066
Molecular FormulaC23H29FN2O2S
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC Name4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one
SMILESO=C(c1ccccc1)C(O)CC(F)N1CCN(CCCSc2ccccc2)CC1
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/h1-6,8-11,21-22,27H,7,12-18H2
InChIKeyVIQXCSNUIDWSHQ-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one (CID 23329066) is 4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one is O=C(c1ccccc1)C(O)CC(F)N1CCN(CCCSc2ccccc2)CC1.
What is the InChIKey of 4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one?
The InChIKey is VIQXCSNUIDWSHQ-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/h1-6,8-11,21-22,27H,7,12-18H2.
What are the key properties of 4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one?
4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one has a molecular weight of 416.56 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 23329066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).