[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C22H19F3N2O3 — CID 4853936

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c(C)n1-c1ccccc1
InChIInChI=1S/C22H19F3N2O3/c1-14-12-17(15(2)27(14)16-8-4-3-5-9-16)21(29)30-13-20(28)26-19-11-7-6-10-18(19)22(23,24)25/h3-12H,13H2,1-2H3,(H,26,28)
InChIKeyYRMSODBNAXABKW-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.91
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 4853936) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID4853936
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c(C)n1-c1ccccc1
InChIInChI=1S/C22H19F3N2O3/c1-14-12-17(15(2)27(14)16-8-4-3-5-9-16)21(29)30-13-20(28)26-19-11-7-6-10-18(19)22(23,24)25/h3-12H,13H2,1-2H3,(H,26,28)
InChIKeyYRMSODBNAXABKW-UHFFFAOYSA-N
XLogP4.91
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 2520046
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 4148887
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2091356
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23965523
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23761827
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 40728292
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883403
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 4853936) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c(C)n1-c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is YRMSODBNAXABKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-14-12-17(15(2)27(14)16-8-4-3-5-9-16)21(29)30-13-20(28)26-19-11-7-6-10-18(19)22(23,24)25/h3-12H,13H2,1-2H3,(H,26,28).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4853936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).