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

C20H20F3NO4 — CID 51429787

IUPAC[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2CCCO2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO4/c1-12-9-16(17(25)11-28-19(26)18-7-4-8-27-18)13(2)24(12)15-6-3-5-14(10-15)20(21,22)23/h3,5-6,9-10,18H,4,7-8,11H2,1-2H3/t18-/m0/s1
InChIKeyLIXWQKCPHAZTDF-SFHVURJKSA-N
MW395.38 g/mol
LogP4.02
Rot. Bonds5

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

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate (PubChem CID 51429787) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate
PubChem CID51429787
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2CCCO2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO4/c1-12-9-16(17(25)11-28-19(26)18-7-4-8-27-18)13(2)24(12)15-6-3-5-14(10-15)20(21,22)23/h3,5-6,9-10,18H,4,7-8,11H2,1-2H3/t18-/m0/s1
InChIKeyLIXWQKCPHAZTDF-SFHVURJKSA-N
XLogP4.02
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.02
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-[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] 4-sulfamoylbenzoate
CID 42983762
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-[(S)-methylsulfinyl]benzoate
CID 41252640
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3617765
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 3901142
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46818899
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2511242
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55943711
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46639690
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55358864
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4302289
N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide
CID 56525832

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate (CID 51429787) is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate is Cc1cc(C(=O)COC(=O)[C@@H]2CCCO2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate?
The InChIKey is LIXWQKCPHAZTDF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-12-9-16(17(25)11-28-19(26)18-7-4-8-27-18)13(2)24(12)15-6-3-5-14(10-15)20(21,22)23/h3,5-6,9-10,18H,4,7-8,11H2,1-2H3/t18-/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate?
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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] (2S)-oxolane-2-carboxylate is sourced from PubChem (CID 51429787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).