[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate

C15H13F3N2O4 — CID 2629196

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N2O4/c1-20-8-2-3-12(20)14(22)23-9-13(21)19-10-4-6-11(7-5-10)24-15(16,17)18/h2-8H,9H2,1H3,(H,19,21)
InChIKeyMJCOJPKKNXUFAR-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.72
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2629196) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2629196
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13F3N2O4/c1-20-8-2-3-12(20)14(22)23-9-13(21)19-10-4-6-11(7-5-10)24-15(16,17)18/h2-8H,9H2,1H3,(H,19,21)
InChIKeyMJCOJPKKNXUFAR-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7284641
[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284646
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40690715
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3568581
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8740721
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554474

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate (CID 2629196) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is MJCOJPKKNXUFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-20-8-2-3-12(20)14(22)23-9-13(21)19-10-4-6-11(7-5-10)24-15(16,17)18/h2-8H,9H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 342.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2629196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).