[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate

C20H18F3N3O5 — CID 24520620

IUPAC[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate
SMILESCC(=O)c1cc(C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)n(C)c1
InChIInChI=1S/C20H18F3N3O5/c1-10(27)12-6-16(25(3)8-12)19(30)31-11(2)18(29)26-9-17(28)24-14-7-13(20(21,22)23)4-5-15(14)26/h4-8,11H,9H2,1-3H3,(H,24,28)
InChIKeyIGWDBCSTHTZIBC-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.78
Rot. Bonds4

About [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate (PubChem CID 24520620) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate
PubChem CID24520620
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate
SMILESCC(=O)c1cc(C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)n(C)c1
InChIInChI=1S/C20H18F3N3O5/c1-10(27)12-6-16(25(3)8-12)19(30)31-11(2)18(29)26-9-17(28)24-14-7-13(20(21,22)23)4-5-15(14)26/h4-8,11H,9H2,1-3H3,(H,24,28)
InChIKeyIGWDBCSTHTZIBC-UHFFFAOYSA-N
XLogP2.78
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2411157
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2475956
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2116708
Ethyl 4-(4-{4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}butanamido)benzoate
CID 16018154
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2102787
[1-Oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] pyridine-2-carboxylate
CID 16284417
6-(2-Methoxycarbonyl-1-pyrrolyl)-7-trifluoromethyl-2,3(1H,4H)-quinoxalinedione
CID 22097211
[2-Oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-acetyl-1-methylpyrrole-2-carboxylate
CID 42921106
1-Cyclohexyl-6-trifluoromethyl-7-(2-methoxycarbonyl-1-pyrrolyl)-2,3(1H,4H)-quinoxalinedione
CID 22097228
3,5-dimethyl-4-{2-oxo-2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-acetyl}-1H-pyrrole-2-carboxylic acid ethyl ester
CID 25133045
ethyl 2-(5-(4-fluoro-3-methylphenylcarbamoyl)-1-methyl-1H-pyrrol-3-yl)-2-oxoacetate
CID 117834456
ethyl 2-(1-methyl-5-(3-(trifluoromethyl)phenylcarbamoyl)-1H-pyrrol-3-yl)-2-oxoacetate
CID 117834790

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate (CID 24520620) is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate is CC(=O)c1cc(C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)n(C)c1.
What is the InChIKey of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate?
The InChIKey is IGWDBCSTHTZIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-10(27)12-6-16(25(3)8-12)19(30)31-11(2)18(29)26-9-17(28)24-14-7-13(20(21,22)23)4-5-15(14)26/h4-8,11H,9H2,1-3H3,(H,24,28).
What are the key properties of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate?
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate has a molecular weight of 437.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 24520620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).