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

C17H21F2N3O3 — CID 108961299

IUPAC3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C17H21F2N3O3/c1-11(23)21-6-8-22(9-7-21)16(25)17(2,3)15(24)20-14-5-4-12(18)10-13(14)19/h4-5,10H,6-9H2,1-3H3,(H,20,24)
InChIKeyYJUFREGYUCXORL-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.62
Rot. Bonds3

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

3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108961299) has the molecular formula C17H21F2N3O3 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108961299
Molecular FormulaC17H21F2N3O3
Molecular Weight353.37 g/mol
Exact Mass353.16
IUPAC Name3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C17H21F2N3O3/c1-11(23)21-6-8-22(9-7-21)16(25)17(2,3)15(24)20-14-5-4-12(18)10-13(14)19/h4-5,10H,6-9H2,1-3H3,(H,20,24)
InChIKeyYJUFREGYUCXORL-UHFFFAOYSA-N
XLogP1.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.62
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-(2,4-difluorophenyl)-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108968827
N-(4-chlorophenyl)-N'-(2,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108969011
3-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961240
4-(4-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113112680
N-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108964923
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-fluorophenyl)-2,2-dimethyl-3-oxopropanamide
CID 108965186
1-(1-acetyl-2,3-dihydroindol-7-yl)-3-(2,4-difluorophenyl)urea
CID 3415037
N-(4-cyanophenyl)-N'-(2,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970065
3-(4-acetylpiperazin-1-yl)-N-(3-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961269
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
1-(2,4-difluorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108910070
2-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109303095

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide (CID 108961299) is 3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide is CC(=O)N1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is YJUFREGYUCXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O3/c1-11(23)21-6-8-22(9-7-21)16(25)17(2,3)15(24)20-14-5-4-12(18)10-13(14)19/h4-5,10H,6-9H2,1-3H3,(H,20,24).
What are the key properties of 3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide?
3-(4-acetylpiperazin-1-yl)-N-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 353.37 g/mol, XLogP of 1.62, 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-(2,4-difluorophenyl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108961299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).