[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

C22H17F3N4O5 — CID 24669803

IUPAC[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
SMILESCc1noc(-c2ccc(C(=O)OC(C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)cc2)n1
InChIInChI=1S/C22H17F3N4O5/c1-11(33-21(32)14-5-3-13(4-6-14)19-26-12(2)28-34-19)20(31)29-10-18(30)27-16-9-15(22(23,24)25)7-8-17(16)29/h3-9,11H,10H2,1-2H3,(H,27,30)
InChIKeyMIAXXXICRGHMPK-UHFFFAOYSA-N
MW474.40 g/mol
LogP3.59
Rot. Bonds4

About [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

[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 (PubChem CID 24669803) has the molecular formula C22H17F3N4O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID24669803
Molecular FormulaC22H17F3N4O5
Molecular Weight474.40 g/mol
Exact Mass474.12
IUPAC Name[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
SMILESCc1noc(-c2ccc(C(=O)OC(C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)cc2)n1
InChIInChI=1S/C22H17F3N4O5/c1-11(33-21(32)14-5-3-13(4-6-14)19-26-12(2)28-34-19)20(31)29-10-18(30)27-16-9-15(22(23,24)25)7-8-17(16)29/h3-9,11H,10H2,1-2H3,(H,27,30)
InChIKeyMIAXXXICRGHMPK-UHFFFAOYSA-N
XLogP3.59
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1noc(-c2ccc(C(=O)OC(C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)cc2)n1.
What is the InChIKey of [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?
The InChIKey is MIAXXXICRGHMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O5/c1-11(33-21(32)14-5-3-13(4-6-14)19-26-12(2)28-34-19)20(31)29-10-18(30)27-16-9-15(22(23,24)25)7-8-17(16)29/h3-9,11H,10H2,1-2H3,(H,27,30).
What are the key properties of [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?
[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 has a molecular weight of 474.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 24669803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).