3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide

C15H17F2N3O3 — CID 108945020

IUPAC3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)CC(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C15H17F2N3O3/c1-10(21)19-5-7-20(8-6-19)14(23)9-13(22)18-15-11(16)3-2-4-12(15)17/h2-4H,5-9H2,1H3,(H,18,22)
InChIKeyLVKQKDFWVASANF-UHFFFAOYSA-N
MW325.31 g/mol
LogP0.98
Rot. Bonds3

About 3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide

3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide (PubChem CID 108945020) has the molecular formula C15H17F2N3O3 and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide
PubChem CID108945020
Molecular FormulaC15H17F2N3O3
Molecular Weight325.31 g/mol
Exact Mass325.12
IUPAC Name3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)CC(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C15H17F2N3O3/c1-10(21)19-5-7-20(8-6-19)14(23)9-13(22)18-15-11(16)3-2-4-12(15)17/h2-4H,5-9H2,1H3,(H,18,22)
InChIKeyLVKQKDFWVASANF-UHFFFAOYSA-N
XLogP0.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 50.98
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

N-(2,6-difluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949556
N-(2,6-difluorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950104
N-(2,6-difluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950547
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941
3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide
CID 108944949
4-(4-acetylpiperazine-1-carbonyl)-N-(2,6-difluorophenyl)cyclohexane-1-carboxamide
CID 109147743
N-(2-ethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950686
N-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942414
N-(2-fluorophenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944765
2-acetamido-N-(2,6-difluorophenyl)acetamide
CID 110687110
3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide
CID 108952754
N-(2,6-dichlorophenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942484

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide (CID 108945020) is 3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide is CC(=O)N1CCN(C(=O)CC(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide?
The InChIKey is LVKQKDFWVASANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3/c1-10(21)19-5-7-20(8-6-19)14(23)9-13(22)18-15-11(16)3-2-4-12(15)17/h2-4H,5-9H2,1H3,(H,18,22).
What are the key properties of 3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide?
3-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)-3-oxopropanamide has a molecular weight of 325.31 g/mol, XLogP of 0.98, 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-(2,6-difluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 108945020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).