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

C20H25FN2O — CID 5067339

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCCC(C)C2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O/c1-14-5-4-10-22(12-14)13-20(24)19-11-15(2)23(16(19)3)18-8-6-17(21)7-9-18/h6-9,11,14H,4-5,10,12-13H2,1-3H3
InChIKeyYROVKHWEZGOCDG-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.15
Rot. Bonds4

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

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone (PubChem CID 5067339) has the molecular formula C20H25FN2O and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
PubChem CID5067339
Molecular FormulaC20H25FN2O
Molecular Weight328.43 g/mol
Exact Mass328.20
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCCC(C)C2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O/c1-14-5-4-10-22(12-14)13-20(24)19-11-15(2)23(16(19)3)18-8-6-17(21)7-9-18/h6-9,11,14H,4-5,10,12-13H2,1-3H3
InChIKeyYROVKHWEZGOCDG-UHFFFAOYSA-N
XLogP4.15
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2407847
4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 53355925
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 45017241
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
1-(2-fluorophenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 4042984
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 18093885
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten
CID 158270331
1-(2,4-dimethylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219443
methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate
CID 5239608
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119633332
1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
CID 122431039

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone (CID 5067339) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone is Cc1cc(C(=O)CN2CCCC(C)C2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is YROVKHWEZGOCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O/c1-14-5-4-10-22(12-14)13-20(24)19-11-15(2)23(16(19)3)18-8-6-17(21)7-9-18/h6-9,11,14H,4-5,10,12-13H2,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 328.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 5067339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).