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

C23H24FN3O2S — CID 31994099

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)c3cccs3)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O2S/c1-16-14-20(17(2)27(16)19-7-5-18(24)6-8-19)21(28)15-25-9-11-26(12-10-25)23(29)22-4-3-13-30-22/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyFHZYORLDSDZYJP-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.94
Rot. Bonds5

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

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 31994099) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID31994099
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)c3cccs3)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O2S/c1-16-14-20(17(2)27(16)19-7-5-18(24)6-8-19)21(28)15-25-9-11-26(12-10-25)23(29)22-4-3-13-30-22/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyFHZYORLDSDZYJP-UHFFFAOYSA-N
XLogP3.94
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
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-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 45017241
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110659512
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110659542
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659368
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
1-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110659419
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 31994099) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is Cc1cc(C(=O)CN2CCN(C(=O)c3cccs3)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is FHZYORLDSDZYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-16-14-20(17(2)27(16)19-7-5-18(24)6-8-19)21(28)15-25-9-11-26(12-10-25)23(29)22-4-3-13-30-22/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 425.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 31994099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).