N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C21H24BrFN4O2 — CID 55656681

IUPACN-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C21H24BrFN4O2/c1-14(2)19(25-20(28)16-5-3-4-6-17(16)23)21(29)27-11-9-26(10-12-27)18-8-7-15(22)13-24-18/h3-8,13-14,19H,9-12H2,1-2H3,(H,25,28)
InChIKeyAKZJKLYAAOCBSF-UHFFFAOYSA-N
MW463.35 g/mol
LogP3.09
Rot. Bonds5

About N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 55656681) has the molecular formula C21H24BrFN4O2 and a molecular weight of 463.35 g/mol. Its IUPAC name is N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID55656681
Molecular FormulaC21H24BrFN4O2
Molecular Weight463.35 g/mol
Exact Mass462.11
IUPAC NameN-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C21H24BrFN4O2/c1-14(2)19(25-20(28)16-5-3-4-6-17(16)23)21(29)27-11-9-26(10-12-27)18-8-7-15(22)13-24-18/h3-8,13-14,19H,9-12H2,1-2H3,(H,25,28)
InChIKeyAKZJKLYAAOCBSF-UHFFFAOYSA-N
XLogP3.09
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987
2-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 95100164
2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55675537
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 53161586
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119410326
(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
3-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62668903
N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 86877505
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 55656681) is N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is AKZJKLYAAOCBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN4O2/c1-14(2)19(25-20(28)16-5-3-4-6-17(16)23)21(29)27-11-9-26(10-12-27)18-8-7-15(22)13-24-18/h3-8,13-14,19H,9-12H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 463.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 55656681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).