2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C21H28BrFN4O2 — CID 57442549

IUPAC2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc(F)c(Br)c2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C21H28BrFN4O2/c22-18-14-16(4-5-19(18)23)21(29)27-8-6-24(7-9-27)15-20(28)26-12-10-25(11-13-26)17-2-1-3-17/h4-5,14,17H,1-3,6-13,15H2
InChIKeyMRVLJFLPIGNAON-UHFFFAOYSA-N
MW467.38 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57442549) has the molecular formula C21H28BrFN4O2 and a molecular weight of 467.38 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57442549
Molecular FormulaC21H28BrFN4O2
Molecular Weight467.38 g/mol
Exact Mass466.14
IUPAC Name2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc(F)c(Br)c2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C21H28BrFN4O2/c22-18-14-16(4-5-19(18)23)21(29)27-8-6-24(7-9-27)15-20(28)26-12-10-25(11-13-26)17-2-1-3-17/h4-5,14,17H,1-3,6-13,15H2
InChIKeyMRVLJFLPIGNAON-UHFFFAOYSA-N
XLogP2.04
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 57442744
2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442537
2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442614
2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442566
(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 67385652
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-ethylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 57442752
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 58826275
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 57442687
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-fluoropyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 58826314
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 57442873
[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 103706428

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57442549) is 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is O=C(CN1CCN(C(=O)c2ccc(F)c(Br)c2)CC1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is MRVLJFLPIGNAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrFN4O2/c22-18-14-16(4-5-19(18)23)21(29)27-8-6-24(7-9-27)15-20(28)26-12-10-25(11-13-26)17-2-1-3-17/h4-5,14,17H,1-3,6-13,15H2.
What are the key properties of 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 467.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).