3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide

C15H17ClFN3O3 — CID 108944949

IUPAC3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)CC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClFN3O3/c1-10(21)19-4-6-20(7-5-19)15(23)9-14(22)18-11-2-3-13(17)12(16)8-11/h2-3,8H,4-7,9H2,1H3,(H,18,22)
InChIKeyYEADYRIUAOMTJK-UHFFFAOYSA-N
MW341.77 g/mol
LogP1.50
Rot. Bonds3

About 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide

3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide (PubChem CID 108944949) has the molecular formula C15H17ClFN3O3 and a molecular weight of 341.77 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide
PubChem CID108944949
Molecular FormulaC15H17ClFN3O3
Molecular Weight341.77 g/mol
Exact Mass341.09
IUPAC Name3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)CC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClFN3O3/c1-10(21)19-4-6-20(7-5-19)15(23)9-14(22)18-11-2-3-13(17)12(16)8-11/h2-3,8H,4-7,9H2,1H3,(H,18,22)
InChIKeyYEADYRIUAOMTJK-UHFFFAOYSA-N
XLogP1.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 8904218
N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108951000
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941
(2R)-2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 9276423
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
1-(4-acetylpiperazine-1-carbonyl)-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 108974500
N-(4-chlorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942039
N-(3-chloro-4-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943529
3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide
CID 108945020
N-(3-chloro-4-fluorophenyl)-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]propanamide
CID 25451687
N-(3-chloro-4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942046
3-(4-acetylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944957

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide (CID 108944949) is 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide is CC(=O)N1CCN(C(=O)CC(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide?
The InChIKey is YEADYRIUAOMTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O3/c1-10(21)19-4-6-20(7-5-19)15(23)9-14(22)18-11-2-3-13(17)12(16)8-11/h2-3,8H,4-7,9H2,1H3,(H,18,22).
What are the key properties of 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide?
3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide has a molecular weight of 341.77 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 108944949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).