2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

C22H26FN4O3+ — CID 8732738

IUPAC2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(CC(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H25FN4O3/c1-16(28)24-19-7-5-17(6-8-19)13-22(30)27-11-9-26(10-12-27)15-21(29)25-20-4-2-3-18(23)14-20/h2-8,14H,9-13,15H2,1H3,(H,24,28)(H,25,29)/p+1
InChIKeyHWMQSIMCYREHNK-UHFFFAOYSA-O
MW413.47 g/mol
LogP0.69
Rot. Bonds6

About 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 8732738) has the molecular formula C22H26FN4O3+ and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID8732738
Molecular FormulaC22H26FN4O3+
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(CC(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H25FN4O3/c1-16(28)24-19-7-5-17(6-8-19)13-22(30)27-11-9-26(10-12-27)15-21(29)25-20-4-2-3-18(23)14-20/h2-8,14H,9-13,15H2,1H3,(H,24,28)(H,25,29)/p+1
InChIKeyHWMQSIMCYREHNK-UHFFFAOYSA-O
XLogP0.69
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluorophenyl)-2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020166
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8745911
N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9021616
N-(3-fluorophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-ium-1-yl]acetamide
CID 9020358
N-(3-fluorophenyl)-2-[4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9225284
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214441
tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
CID 9225296
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8754880
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (CID 8732738) is 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is CC(=O)Nc1ccc(CC(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is HWMQSIMCYREHNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25FN4O3/c1-16(28)24-19-7-5-17(6-8-19)13-22(30)27-11-9-26(10-12-27)15-21(29)25-20-4-2-3-18(23)14-20/h2-8,14H,9-13,15H2,1H3,(H,24,28)(H,25,29)/p+1.
What are the key properties of 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 8732738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).