[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C21H25FN2O3 — CID 3551944

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCC(C)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3/c1-14-8-10-23(11-9-14)20(25)13-27-21(26)19-12-15(2)24(16(19)3)18-6-4-17(22)5-7-18/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyCRPNYSSQGYBFFZ-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.65
Rot. Bonds4

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 3551944) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID3551944
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCC(C)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3/c1-14-8-10-23(11-9-14)20(25)13-27-21(26)19-12-15(2)24(16(19)3)18-6-4-17(22)5-7-18/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyCRPNYSSQGYBFFZ-UHFFFAOYSA-N
XLogP3.65
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.65
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

ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 35429062
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2385297
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23960641
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175387
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 27236301
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 120820413
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
CID 40572132
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541051
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 3551944) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N2CCC(C)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is CRPNYSSQGYBFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-14-8-10-23(11-9-14)20(25)13-27-21(26)19-12-15(2)24(16(19)3)18-6-4-17(22)5-7-18/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 3551944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).