1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone

C20H20F2N2O2 — CID 55586596

IUPAC1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H20F2N2O2/c1-14-4-2-3-5-15(14)13-19(25)23-8-10-24(11-9-23)20(26)16-6-7-17(21)18(22)12-16/h2-7,12H,8-11,13H2,1H3
InChIKeyCKGIMOSPBNGCJE-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.80
Rot. Bonds3

About 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone

1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 55586596) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID55586596
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H20F2N2O2/c1-14-4-2-3-5-15(14)13-19(25)23-8-10-24(11-9-23)20(26)16-6-7-17(21)18(22)12-16/h2-7,12H,8-11,13H2,1H3
InChIKeyCKGIMOSPBNGCJE-UHFFFAOYSA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 110798963
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110804143
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818429
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one
CID 110346847
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 110368119
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110814922
N-[2-chloro-5-[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 167771210
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 46399691

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone (CID 55586596) is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is CKGIMOSPBNGCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-14-4-2-3-5-15(14)13-19(25)23-8-10-24(11-9-23)20(26)16-6-7-17(21)18(22)12-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 358.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 55586596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).