[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C21H18F3N3O3 — CID 3617765

IUPAC[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)cn1
InChIInChI=1S/C21H18F3N3O3/c1-12-9-26-18(10-25-12)20(29)30-11-19(28)17-7-13(2)27(14(17)3)16-6-4-5-15(8-16)21(22,23)24/h4-10H,11H2,1-3H3
InChIKeyCOHIOMPDKMHLBR-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.25
Rot. Bonds5

About [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 3617765) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID3617765
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)cn1
InChIInChI=1S/C21H18F3N3O3/c1-12-9-26-18(10-25-12)20(29)30-11-19(28)17-7-13(2)27(14(17)3)16-6-4-5-15(8-16)21(22,23)24/h4-10H,11H2,1-3H3
InChIKeyCOHIOMPDKMHLBR-UHFFFAOYSA-N
XLogP4.25
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
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CID 2498116
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-[(S)-methylsulfinyl]benzoate
CID 41252640
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CID 46818899
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436
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CID 51429787
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1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55358864
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634298
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2394595
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 26057691
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 3617765) is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)cn1.
What is the InChIKey of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is COHIOMPDKMHLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-12-9-26-18(10-25-12)20(29)30-11-19(28)17-7-13(2)27(14(17)3)16-6-4-5-15(8-16)21(22,23)24/h4-10H,11H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 417.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 3617765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).