1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one

C22H24F2N2O2 — CID 110346847

IUPAC1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C22H24F2N2O2/c1-22(2,17-6-4-3-5-7-17)15-20(27)25-10-12-26(13-11-25)21(28)16-8-9-18(23)19(24)14-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVNTASNGOBDOFPN-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.62
Rot. Bonds4

About 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one

1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one (PubChem CID 110346847) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one
PubChem CID110346847
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C22H24F2N2O2/c1-22(2,17-6-4-3-5-7-17)15-20(27)25-10-12-26(13-11-25)21(28)16-8-9-18(23)19(24)14-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVNTASNGOBDOFPN-UHFFFAOYSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
4-(3,4-difluorobenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110810845
2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588144
(3,4-difluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 46424509
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
3-amino-1-(4-benzoylpiperazin-1-yl)-3-methylbutan-1-one
CID 64678812
1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 134059953
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014
1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 110798963
(3,4-difluorophenyl)-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
CID 113081265
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 46413255

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one?
The IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one (CID 110346847) is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one?
The canonical SMILES for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one is CC(C)(CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one?
The InChIKey is VNTASNGOBDOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-22(2,17-6-4-3-5-7-17)15-20(27)25-10-12-26(13-11-25)21(28)16-8-9-18(23)19(24)14-16/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one?
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one has a molecular weight of 386.44 g/mol, XLogP of 3.62, 4 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]-3-methyl-3-phenylbutan-1-one is sourced from PubChem (CID 110346847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).