1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione

C20H20ClFN2O3S — CID 26959832

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c(F)c1
InChIInChI=1S/C20H20ClFN2O3S/c1-13(25)14-2-3-16(15(22)12-14)23-8-10-24(11-9-23)20(27)7-4-17(26)18-5-6-19(21)28-18/h2-3,5-6,12H,4,7-11H2,1H3
InChIKeyXNANJJYZGGUCOR-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.05
Rot. Bonds6

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione (PubChem CID 26959832) has the molecular formula C20H20ClFN2O3S and a molecular weight of 422.91 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione
PubChem CID26959832
Molecular FormulaC20H20ClFN2O3S
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c(F)c1
InChIInChI=1S/C20H20ClFN2O3S/c1-13(25)14-2-3-16(15(22)12-14)23-8-10-24(11-9-23)20(27)7-4-17(26)18-5-6-19(21)28-18/h2-3,5-6,12H,4,7-11H2,1H3
InChIKeyXNANJJYZGGUCOR-UHFFFAOYSA-N
XLogP4.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 51244446
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one
CID 16574374
1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 134021698
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 24569578
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 41162819
4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388584
1-[4-[4-(4-ethyl-5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 17448046
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
CID 26959613
1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
CID 34307410

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione (CID 26959832) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione is CC(=O)c1ccc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione?
The InChIKey is XNANJJYZGGUCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3S/c1-13(25)14-2-3-16(15(22)12-14)23-8-10-24(11-9-23)20(27)7-4-17(26)18-5-6-19(21)28-18/h2-3,5-6,12H,4,7-11H2,1H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione has a molecular weight of 422.91 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione is sourced from PubChem (CID 26959832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).