[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate

C20H15F3N4O4 — CID 43028938

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate
SMILESCC(OC(=O)c1cnc2ccccc2n1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H15F3N4O4/c1-10(31-20(30)15-8-24-12-4-2-3-5-13(12)26-15)19(29)25-9-16(28)27-14-7-6-11(21)17(22)18(14)23/h2-8,10H,9H2,1H3,(H,25,29)(H,27,28)
InChIKeyUQMSCUVIMMIQIH-UHFFFAOYSA-N
MW432.36 g/mol
LogP2.35
Rot. Bonds6

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate (PubChem CID 43028938) has the molecular formula C20H15F3N4O4 and a molecular weight of 432.36 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate
PubChem CID43028938
Molecular FormulaC20H15F3N4O4
Molecular Weight432.36 g/mol
Exact Mass432.10
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate
SMILESCC(OC(=O)c1cnc2ccccc2n1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H15F3N4O4/c1-10(31-20(30)15-8-24-12-4-2-3-5-13(12)26-15)19(29)25-9-16(28)27-14-7-6-11(21)17(22)18(14)23/h2-8,10H,9H2,1H3,(H,25,29)(H,27,28)
InChIKeyUQMSCUVIMMIQIH-UHFFFAOYSA-N
XLogP2.35
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate (CID 43028938) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate is CC(OC(=O)c1cnc2ccccc2n1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is UQMSCUVIMMIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4/c1-10(31-20(30)15-8-24-12-4-2-3-5-13(12)26-15)19(29)25-9-16(28)27-14-7-6-11(21)17(22)18(14)23/h2-8,10H,9H2,1H3,(H,25,29)(H,27,28).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 432.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 43028938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).