1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone

C24H27FN3O2+ — CID 2402814

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone
SMILESCc1cc(C(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2/c1-17-15-23(18(2)28(17)21-5-3-19(25)4-6-21)24(30)16-26-11-13-27(14-12-26)20-7-9-22(29)10-8-20/h3-10,15,29H,11-14,16H2,1-2H3/p+1
InChIKeyCTBNRWIXQPEKDX-UHFFFAOYSA-O
MW408.50 g/mol
LogP2.53
Rot. Bonds5

About 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 2402814) has the molecular formula C24H27FN3O2+ and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone
PubChem CID2402814
Molecular FormulaC24H27FN3O2+
Molecular Weight408.50 g/mol
Exact Mass408.21
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone
SMILESCc1cc(C(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2/c1-17-15-23(18(2)28(17)21-5-3-19(25)4-6-21)24(30)16-26-11-13-27(14-12-26)20-7-9-22(29)10-8-20/h3-10,15,29H,11-14,16H2,1-2H3/p+1
InChIKeyCTBNRWIXQPEKDX-UHFFFAOYSA-O
XLogP2.53
TPSA49.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276213
1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 7162005
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276195
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276177
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4223293
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 45017241
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone
CID 110654843
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone (CID 2402814) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone is Cc1cc(C(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is CTBNRWIXQPEKDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26FN3O2/c1-17-15-23(18(2)28(17)21-5-3-19(25)4-6-21)24(30)16-26-11-13-27(14-12-26)20-7-9-22(29)10-8-20/h3-10,15,29H,11-14,16H2,1-2H3/p+1.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 408.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 2402814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).