1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone

C21H22F2N2O2 — CID 110815318

IUPAC1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C21H22F2N2O2/c1-14-3-4-15(2)16(11-14)12-20(26)24-7-9-25(10-8-24)21(27)18-6-5-17(22)13-19(18)23/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyCWDIQOFKDSPQGU-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.11
Rot. Bonds3

About 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone

1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone (PubChem CID 110815318) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
PubChem CID110815318
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C21H22F2N2O2/c1-14-3-4-15(2)16(11-14)12-20(26)24-7-9-25(10-8-24)21(27)18-6-5-17(22)13-19(18)23/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyCWDIQOFKDSPQGU-UHFFFAOYSA-N
XLogP3.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylphenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110802397
1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 110815187
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110804269
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110814890
1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 48869030
2-(2,5-dimethylphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 92681315
[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 110399164
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 62538822
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
(4-ethylpiperazin-1-yl)-(2-fluoro-4-methylphenyl)methanone
CID 70215264
methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
2-(2,5-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110802481

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone (CID 110815318) is 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(CC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The InChIKey is CWDIQOFKDSPQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-14-3-4-15(2)16(11-14)12-20(26)24-7-9-25(10-8-24)21(27)18-6-5-17(22)13-19(18)23/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone has a molecular weight of 372.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 110815318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).