1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C20H19F3N2O2S — CID 55657467

IUPAC1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H19F3N2O2S/c21-15-3-1-14(2-4-15)11-19(26)24-7-9-25(10-8-24)20(27)13-28-16-5-6-17(22)18(23)12-16/h1-6,12H,7-11,13H2
InChIKeyUPRMKDMCGZPNDY-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.11
Rot. Bonds5

About 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 55657467) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID55657467
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H19F3N2O2S/c21-15-3-1-14(2-4-15)11-19(26)24-7-9-25(10-8-24)20(27)13-28-16-5-6-17(22)18(23)12-16/h1-6,12H,7-11,13H2
InChIKeyUPRMKDMCGZPNDY-UHFFFAOYSA-N
XLogP3.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123
1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 134059953
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
2-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 8926504
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 17479365
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 55634536
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 55657467) is 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(CSc1ccc(F)c(F)c1)N1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is UPRMKDMCGZPNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-15-3-1-14(2-4-15)11-19(26)24-7-9-25(10-8-24)20(27)13-28-16-5-6-17(22)18(23)12-16/h1-6,12H,7-11,13H2.
What are the key properties of 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 408.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 55657467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).