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

C23H26F2N2O3 — CID 46413255

IUPAC2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
SMILESCCC(C)c1ccccc1OCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H26F2N2O3/c1-3-16(2)18-6-4-5-7-21(18)30-15-22(28)26-10-12-27(13-11-26)23(29)17-8-9-19(24)20(25)14-17/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyAVDNXRKMJPIBJT-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.84
Rot. Bonds6

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

2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 46413255) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID46413255
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
SMILESCCC(C)c1ccccc1OCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H26F2N2O3/c1-3-16(2)18-6-4-5-7-21(18)30-15-22(28)26-10-12-27(13-11-26)23(29)17-8-9-19(24)20(25)14-17/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyAVDNXRKMJPIBJT-UHFFFAOYSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-butan-2-ylphenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 154743326
1-(4-benzoylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 18112391
2-[4-[2-(2-butan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891172
1-(4-acetylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 112977426
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 108533558
2-[(3R)-1-[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]pyrrolidin-3-yl]oxyacetamide
CID 95788402
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
2-[2-(1-hydroxypropyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 43503608
2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918427
2-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55746844
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
CID 122147702

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone (CID 46413255) is 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone is CCC(C)c1ccccc1OCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is AVDNXRKMJPIBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-3-16(2)18-6-4-5-7-21(18)30-15-22(28)26-10-12-27(13-11-26)23(29)17-8-9-19(24)20(25)14-17/h4-9,14,16H,3,10-13,15H2,1-2H3.
What are the key properties of 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone?
2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 416.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenoxy)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46413255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).