6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H15F3N2O3S — CID 2961895

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(=O)C(C)Sc1nc(-c2ccc3c(c2)OCCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H15F3N2O3S/c1-10(25)11(2)28-18-13(9-23)14(19(20,21)22)8-15(24-18)12-3-4-16-17(7-12)27-6-5-26-16/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyRHVMVAHUYLRGRX-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.48
Rot. Bonds4

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2961895) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2961895
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(=O)C(C)Sc1nc(-c2ccc3c(c2)OCCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H15F3N2O3S/c1-10(25)11(2)28-18-13(9-23)14(19(20,21)22)8-15(24-18)12-3-4-16-17(7-12)27-6-5-26-16/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyRHVMVAHUYLRGRX-UHFFFAOYSA-N
XLogP4.48
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2961895) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(=O)C(C)Sc1nc(-c2ccc3c(c2)OCCO3)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RHVMVAHUYLRGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-10(25)11(2)28-18-13(9-23)14(19(20,21)22)8-15(24-18)12-3-4-16-17(7-12)27-6-5-26-16/h3-4,7-8,11H,5-6H2,1-2H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 408.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2961895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).