[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

C19H19F3N2O4 — CID 27112183

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C19H19F3N2O4/c1-11-8-15(12(2)24(11)10-19(20,21)22)18(27)28-9-17(26)23-16-7-5-4-6-14(16)13(3)25/h4-8H,9-10H2,1-3H3,(H,23,26)
InChIKeyVXMYLZUGINKGMR-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.67
Rot. Bonds6

About [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (PubChem CID 27112183) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
PubChem CID27112183
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C19H19F3N2O4/c1-11-8-15(12(2)24(11)10-19(20,21)22)18(27)28-9-17(26)23-16-7-5-4-6-14(16)13(3)25/h4-8H,9-10H2,1-3H3,(H,23,26)
InChIKeyVXMYLZUGINKGMR-UHFFFAOYSA-N
XLogP3.67
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508755
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 46640656
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913060
[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2406749
[2-(2-acetylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611608
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112401
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112355
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
[2-(2-acetylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123172
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911694
[2-(2-fluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508682

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (CID 27112183) is [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)n(CC(F)(F)F)c1C.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The InChIKey is VXMYLZUGINKGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-11-8-15(12(2)24(11)10-19(20,21)22)18(27)28-9-17(26)23-16-7-5-4-6-14(16)13(3)25/h4-8H,9-10H2,1-3H3,(H,23,26).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate has a molecular weight of 396.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 27112183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).