ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate

C17H16F6N4O3 — CID 4264722

IUPACethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1nc2ccccc2nc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H16F6N4O3/c1-3-11(28)26-15(17(21,22)23,14(29)30-4-2)27-13-12(16(18,19)20)24-9-7-5-6-8-10(9)25-13/h5-8H,3-4H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyVPLLKYPORSZZIQ-UHFFFAOYSA-N
MW438.33 g/mol
LogP3.41
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate

ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate (PubChem CID 4264722) has the molecular formula C17H16F6N4O3 and a molecular weight of 438.33 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate
PubChem CID4264722
Molecular FormulaC17H16F6N4O3
Molecular Weight438.33 g/mol
Exact Mass438.11
IUPAC Nameethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1nc2ccccc2nc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H16F6N4O3/c1-3-11(28)26-15(17(21,22)23,14(29)30-4-2)27-13-12(16(18,19)20)24-9-7-5-6-8-10(9)25-13/h5-8H,3-4H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyVPLLKYPORSZZIQ-UHFFFAOYSA-N
XLogP3.41
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate (CID 4264722) is ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate is CCOC(=O)C(NC(=O)CC)(Nc1nc2ccccc2nc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate?
The InChIKey is VPLLKYPORSZZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O3/c1-3-11(28)26-15(17(21,22)23,14(29)30-4-2)27-13-12(16(18,19)20)24-9-7-5-6-8-10(9)25-13/h5-8H,3-4H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate?
ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate has a molecular weight of 438.33 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)quinoxalin-2-yl]amino]propanoate is sourced from PubChem (CID 4264722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).