2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide

C21H26BrFN4O — CID 46444722

IUPAC2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CN1CCN(c2ccc(Br)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H26BrFN4O/c1-15(2)21(16-3-6-18(23)7-4-16)25-20(28)14-26-9-11-27(12-10-26)19-8-5-17(22)13-24-19/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,25,28)
InChIKeyIHXLXNXXHDBXLG-UHFFFAOYSA-N
MW449.37 g/mol
LogP3.62
Rot. Bonds6

About 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide

2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide (PubChem CID 46444722) has the molecular formula C21H26BrFN4O and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
PubChem CID46444722
Molecular FormulaC21H26BrFN4O
Molecular Weight449.37 g/mol
Exact Mass448.13
IUPAC Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CN1CCN(c2ccc(Br)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H26BrFN4O/c1-15(2)21(16-3-6-18(23)7-4-16)25-20(28)14-26-9-11-27(12-10-26)19-8-5-17(22)13-24-19/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,25,28)
InChIKeyIHXLXNXXHDBXLG-UHFFFAOYSA-N
XLogP3.62
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46657908
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46666038
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46429206
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704016
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653251
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 37407100
N-(2-methyl-1-phenylpropyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 42891215
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 55468968
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546590
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 37406824
1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903905
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide (CID 46444722) is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide is CC(C)C(NC(=O)CN1CCN(c2ccc(Br)cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The InChIKey is IHXLXNXXHDBXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN4O/c1-15(2)21(16-3-6-18(23)7-4-16)25-20(28)14-26-9-11-27(12-10-26)19-8-5-17(22)13-24-19/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,25,28).
What are the key properties of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide?
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide has a molecular weight of 449.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide is sourced from PubChem (CID 46444722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).