3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide

C22H26FN3O2 — CID 108965494

IUPAC3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H26FN3O2/c1-16-8-10-17(11-9-16)24-20(27)22(2,3)21(28)26-14-12-25(13-15-26)19-7-5-4-6-18(19)23/h4-11H,12-15H2,1-3H3,(H,24,27)
InChIKeyQABYZQGAZSMYPS-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.45
Rot. Bonds4

About 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide

3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide (PubChem CID 108965494) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide
PubChem CID108965494
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H26FN3O2/c1-16-8-10-17(11-9-16)24-20(27)22(2,3)21(28)26-14-12-25(13-15-26)19-7-5-4-6-18(19)23/h4-11H,12-15H2,1-3H3,(H,24,27)
InChIKeyQABYZQGAZSMYPS-UHFFFAOYSA-N
XLogP3.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.45
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

1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione
CID 108958783
N-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108964923
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(2-phenylethyl)propanamide
CID 108963817
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-phenylpropanamide
CID 108960744
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
CID 41158642
methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 112683958
N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108965652
2-(3,5-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004433
2-(4-ethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004436
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741
methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate
CID 109004477

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide (CID 108965494) is 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide is Cc1ccc(NC(=O)C(C)(C)C(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide?
The InChIKey is QABYZQGAZSMYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-16-8-10-17(11-9-16)24-20(27)22(2,3)21(28)26-14-12-25(13-15-26)19-7-5-4-6-18(19)23/h4-11H,12-15H2,1-3H3,(H,24,27).
What are the key properties of 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide?
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide has a molecular weight of 383.47 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 108965494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).