2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C24H28FN3O3 — CID 9405198

IUPAC2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C24H28FN3O3/c1-17-3-4-19(15-18(17)2)22(29)9-10-24(31)28-13-11-27(12-14-28)16-23(30)26-21-7-5-20(25)6-8-21/h3-8,15H,9-14,16H2,1-2H3,(H,26,30)
InChIKeyDBCHKKDPWMAYCB-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.19
Rot. Bonds7

About 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 9405198) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID9405198
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C24H28FN3O3/c1-17-3-4-19(15-18(17)2)22(29)9-10-24(31)28-13-11-27(12-14-28)16-23(30)26-21-7-5-20(25)6-8-21/h3-8,15H,9-14,16H2,1-2H3,(H,26,30)
InChIKeyDBCHKKDPWMAYCB-UHFFFAOYSA-N
XLogP3.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9040199
2-[4-[4-(4-methylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-phenylacetamide
CID 31149030
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 36875625
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
2-[4-(4-oxo-4-phenylbutanoyl)piperazin-1-yl]-N-phenylacetamide
CID 34435067
N-(4-fluorophenyl)-2-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30737327
4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide
CID 110626293
2-[4-[2-(2,6-dimethylanilino)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 78822996
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
4-(3,4-dimethylphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 9426993
N-(4-fluorophenyl)-2-[4-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoyl]piperazin-1-yl]acetamide
CID 9405113
N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 9405198) is 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is Cc1ccc(C(=O)CCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is DBCHKKDPWMAYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-17-3-4-19(15-18(17)2)22(29)9-10-24(31)28-13-11-27(12-14-28)16-23(30)26-21-7-5-20(25)6-8-21/h3-8,15H,9-14,16H2,1-2H3,(H,26,30).
What are the key properties of 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 425.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9405198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).