6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one

C21H29F2NO2S — CID 142208654

IUPAC6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one
SMILESO=C1CCCC(/C=C/CCc2ccc(F)c(F)c2)N1CCSCCCCO
InChIInChI=1S/C21H29F2NO2S/c22-19-11-10-17(16-20(19)23)6-1-2-7-18-8-5-9-21(26)24(18)12-15-27-14-4-3-13-25/h2,7,10-11,16,18,25H,1,3-6,8-9,12-15H2/b7-2+
InChIKeyVWELGGPGTFLTMU-FARCUNLSSA-N
MW397.53 g/mol
LogP4.34
Rot. Bonds11

About 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one

6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one (PubChem CID 142208654) has the molecular formula C21H29F2NO2S and a molecular weight of 397.53 g/mol. Its IUPAC name is 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one
PubChem CID142208654
Molecular FormulaC21H29F2NO2S
Molecular Weight397.53 g/mol
Exact Mass397.19
IUPAC Name6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one
SMILESO=C1CCCC(/C=C/CCc2ccc(F)c(F)c2)N1CCSCCCCO
InChIInChI=1S/C21H29F2NO2S/c22-19-11-10-17(16-20(19)23)6-1-2-7-18-8-5-9-21(26)24(18)12-15-27-14-4-3-13-25/h2,7,10-11,16,18,25H,1,3-6,8-9,12-15H2/b7-2+
InChIKeyVWELGGPGTFLTMU-FARCUNLSSA-N
XLogP4.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one?
The IUPAC name of 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one (CID 142208654) is 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one.
What is the SMILES notation for 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one?
The canonical SMILES for 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one is O=C1CCCC(/C=C/CCc2ccc(F)c(F)c2)N1CCSCCCCO.
What is the InChIKey of 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one?
The InChIKey is VWELGGPGTFLTMU-FARCUNLSSA-N. The full InChI is InChI=1S/C21H29F2NO2S/c22-19-11-10-17(16-20(19)23)6-1-2-7-18-8-5-9-21(26)24(18)12-15-27-14-4-3-13-25/h2,7,10-11,16,18,25H,1,3-6,8-9,12-15H2/b7-2+.
What are the key properties of 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one?
6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one has a molecular weight of 397.53 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-(3,4-difluorophenyl)but-1-enyl]-1-[2-(4-hydroxybutylsulfanyl)ethyl]piperidin-2-one is sourced from PubChem (CID 142208654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).