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

C24H25F2N3O — CID 45017241

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(c3ccccc3F)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C24H25F2N3O/c1-17-15-21(18(2)29(17)20-9-7-19(25)8-10-20)24(30)16-27-11-13-28(14-12-27)23-6-4-3-5-22(23)26/h3-10,15H,11-14,16H2,1-2H3
InChIKeyWPVLMQHDZIGVRY-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.38
Rot. Bonds5

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

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 45017241) has the molecular formula C24H25F2N3O and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID45017241
Molecular FormulaC24H25F2N3O
Molecular Weight409.48 g/mol
Exact Mass409.20
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(c3ccccc3F)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C24H25F2N3O/c1-17-15-21(18(2)29(17)20-9-7-19(25)8-10-20)24(30)16-27-11-13-28(14-12-27)23-6-4-3-5-22(23)26/h3-10,15H,11-14,16H2,1-2H3
InChIKeyWPVLMQHDZIGVRY-UHFFFAOYSA-N
XLogP4.38
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
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-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31994099
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110659521
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110659512
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 26383568
2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659560
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2407847
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-phenylethanone
CID 51363004
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110659542

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 45017241) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cc1cc(C(=O)CN2CCN(c3ccccc3F)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is WPVLMQHDZIGVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O/c1-17-15-21(18(2)29(17)20-9-7-19(25)8-10-20)24(30)16-27-11-13-28(14-12-27)23-6-4-3-5-22(23)26/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 409.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 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-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 45017241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).