2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C21H27FN3O2+ — CID 9276213

IUPAC2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)N1CC[NH+](CC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)CC1
InChIInChI=1S/C21H26FN3O2/c1-14-5-6-18(12-20(14)22)25-15(2)11-19(16(25)3)21(27)13-23-7-9-24(10-8-23)17(4)26/h5-6,11-12H,7-10,13H2,1-4H3/p+1
InChIKeyQIKMFUZVKXQVGI-UHFFFAOYSA-O
MW372.46 g/mol
LogP1.47
Rot. Bonds4

About 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 9276213) has the molecular formula C21H27FN3O2+ and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID9276213
Molecular FormulaC21H27FN3O2+
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)N1CC[NH+](CC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)CC1
InChIInChI=1S/C21H26FN3O2/c1-14-5-6-18(12-20(14)22)25-15(2)11-19(16(25)3)21(27)13-23-7-9-24(10-8-23)17(4)26/h5-6,11-12H,7-10,13H2,1-4H3/p+1
InChIKeyQIKMFUZVKXQVGI-UHFFFAOYSA-O
XLogP1.47
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 9276213) is 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)N1CC[NH+](CC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is QIKMFUZVKXQVGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-14-5-6-18(12-20(14)22)25-15(2)11-19(16(25)3)21(27)13-23-7-9-24(10-8-23)17(4)26/h5-6,11-12H,7-10,13H2,1-4H3/p+1.
What are the key properties of 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 372.46 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 9276213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).