[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C17H17F3N2O3 — CID 8911786

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C17H17F3N2O3/c1-4-22-9(2)7-11(10(22)3)17(24)25-8-14(23)21-13-6-5-12(18)15(19)16(13)20/h5-7H,4,8H2,1-3H3,(H,21,23)
InChIKeySZNPMUKQBJCADR-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.34
Rot. Bonds5

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8911786) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8911786
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C17H17F3N2O3/c1-4-22-9(2)7-11(10(22)3)17(24)25-8-14(23)21-13-6-5-12(18)15(19)16(13)20/h5-7H,4,8H2,1-3H3,(H,21,23)
InChIKeySZNPMUKQBJCADR-UHFFFAOYSA-N
XLogP3.34
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911809
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911694
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911634
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913060
ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979241
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993682
ethyl 1-[2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979092
[2-(2-fluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508682
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
CID 16525414
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376958
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993767

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8911786) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is SZNPMUKQBJCADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-4-22-9(2)7-11(10(22)3)17(24)25-8-14(23)21-13-6-5-12(18)15(19)16(13)20/h5-7H,4,8H2,1-3H3,(H,21,23).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8911786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).