6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H14F6N4O2S — CID 46625279

IUPAC6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)n1
InChIInChI=1S/C20H14F6N4O2S/c1-9-5-13(20(24,25)26)12(7-27)17(28-9)33-10(2)18(32)30-8-16(31)29-14-6-11(19(21,22)23)3-4-15(14)30/h3-6,10H,8H2,1-2H3,(H,29,31)
InChIKeyLELIHIXWYUZTNM-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.77
Rot. Bonds3

About 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 46625279) has the molecular formula C20H14F6N4O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID46625279
Molecular FormulaC20H14F6N4O2S
Molecular Weight488.41 g/mol
Exact Mass488.07
IUPAC Name6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)n1
InChIInChI=1S/C20H14F6N4O2S/c1-9-5-13(20(24,25)26)12(7-27)17(28-9)33-10(2)18(32)30-8-16(31)29-14-6-11(19(21,22)23)3-4-15(14)30/h3-6,10H,8H2,1-2H3,(H,29,31)
InChIKeyLELIHIXWYUZTNM-UHFFFAOYSA-N
XLogP4.77
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 46625279) is 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)n1.
What is the InChIKey of 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is LELIHIXWYUZTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O2S/c1-9-5-13(20(24,25)26)12(7-27)17(28-9)33-10(2)18(32)30-8-16(31)29-14-6-11(19(21,22)23)3-4-15(14)30/h3-6,10H,8H2,1-2H3,(H,29,31).
What are the key properties of 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 488.41 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 46625279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).