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

C20H25FN2O — CID 675433

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCC(C)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O/c1-14-8-10-22(11-9-14)13-20(24)19-12-15(2)23(16(19)3)18-6-4-17(21)5-7-18/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyJZCVNTHDAGQJFQ-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.15
Rot. Bonds4

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

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone (PubChem CID 675433) 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-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
PubChem CID675433
Molecular FormulaC20H25FN2O
Molecular Weight328.43 g/mol
Exact Mass328.20
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCC(C)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O/c1-14-8-10-22(11-9-14)13-20(24)19-12-15(2)23(16(19)3)18-6-4-17(21)5-7-18/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyJZCVNTHDAGQJFQ-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone (CID 675433) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone is Cc1cc(C(=O)CN2CCC(C)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is JZCVNTHDAGQJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O/c1-14-8-10-22(11-9-14)13-20(24)19-12-15(2)23(16(19)3)18-6-4-17(21)5-7-18/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-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-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 675433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).