N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

C20H22BrFN4O4 — CID 33069844

IUPACN-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2)cc1F
InChIInChI=1S/C20H22BrFN4O4/c1-30-19-5-2-14(10-17(19)22)12-24-6-8-25(9-7-24)13-20(27)23-18-4-3-15(26(28)29)11-16(18)21/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,27)
InChIKeyGXQZQSYVNHXHHE-UHFFFAOYSA-N
MW481.32 g/mol
LogP3.26
Rot. Bonds7

About N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide

N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 33069844) has the molecular formula C20H22BrFN4O4 and a molecular weight of 481.32 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID33069844
Molecular FormulaC20H22BrFN4O4
Molecular Weight481.32 g/mol
Exact Mass480.08
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2)cc1F
InChIInChI=1S/C20H22BrFN4O4/c1-30-19-5-2-14(10-17(19)22)12-24-6-8-25(9-7-24)13-20(27)23-18-4-3-15(26(28)29)11-16(18)21/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,27)
InChIKeyGXQZQSYVNHXHHE-UHFFFAOYSA-N
XLogP3.26
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 33070046
N-(2-bromo-4-nitrophenyl)-2-piperidin-1-ylacetamide
CID 2946043
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 17426240
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46690058
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069859
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688749
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1012703
N-(2-bromo-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 5038934
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4857549
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195930
N-(1-cyanocyclohexyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33071571

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 33069844) is N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(CN2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2)cc1F.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is GXQZQSYVNHXHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN4O4/c1-30-19-5-2-14(10-17(19)22)12-24-6-8-25(9-7-24)13-20(27)23-18-4-3-15(26(28)29)11-16(18)21/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,27).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 481.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 33069844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).