[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate

C19H13F5N2O4 — CID 55420603

IUPAC[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
SMILESCC(OC(=O)c1cc(F)cc(F)c1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H13F5N2O4/c1-9(30-18(29)10-4-12(20)7-13(21)5-10)17(28)26-8-16(27)25-14-6-11(19(22,23)24)2-3-15(14)26/h2-7,9H,8H2,1H3,(H,25,27)
InChIKeyBBWGBAWJPYSTQT-UHFFFAOYSA-N
MW428.31 g/mol
LogP3.51
Rot. Bonds3

About [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate (PubChem CID 55420603) has the molecular formula C19H13F5N2O4 and a molecular weight of 428.31 g/mol. Its IUPAC name is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
PubChem CID55420603
Molecular FormulaC19H13F5N2O4
Molecular Weight428.31 g/mol
Exact Mass428.08
IUPAC Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
SMILESCC(OC(=O)c1cc(F)cc(F)c1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H13F5N2O4/c1-9(30-18(29)10-4-12(20)7-13(21)5-10)17(28)26-8-16(27)25-14-6-11(19(22,23)24)2-3-15(14)26/h2-7,9H,8H2,1H3,(H,25,27)
InChIKeyBBWGBAWJPYSTQT-UHFFFAOYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate
CID 55417682
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 9-oxofluorene-2-carboxylate
CID 24619326
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-nitrobenzoate
CID 46619919
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate
CID 24520620
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 24669803
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate
CID 42928997
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate
CID 43014983
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 43015425
[(2R)-1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27387785
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426363
4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 43018025

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate?
The IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate (CID 55420603) is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate.
What is the SMILES notation for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate?
The canonical SMILES for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate is CC(OC(=O)c1cc(F)cc(F)c1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate?
The InChIKey is BBWGBAWJPYSTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O4/c1-9(30-18(29)10-4-12(20)7-13(21)5-10)17(28)26-8-16(27)25-14-6-11(19(22,23)24)2-3-15(14)26/h2-7,9H,8H2,1H3,(H,25,27).
What are the key properties of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate?
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate has a molecular weight of 428.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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] 3,5-difluorobenzoate is sourced from PubChem (CID 55420603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).