6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H17F3N2O3S — CID 3154933

IUPAC6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SC(C)C(C)=O)n2)cc1OC
InChIInChI=1S/C19H17F3N2O3S/c1-10(25)11(2)28-18-13(9-23)14(19(20,21)22)8-15(24-18)12-5-6-16(26-3)17(7-12)27-4/h5-8,11H,1-4H3
InChIKeyOBCQKRHEARPMDS-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.73
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 3154933) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID3154933
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SC(C)C(C)=O)n2)cc1OC
InChIInChI=1S/C19H17F3N2O3S/c1-10(25)11(2)28-18-13(9-23)14(19(20,21)22)8-15(24-18)12-5-6-16(26-3)17(7-12)27-4/h5-8,11H,1-4H3
InChIKeyOBCQKRHEARPMDS-UHFFFAOYSA-N
XLogP4.73
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 3154933) is 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SC(C)C(C)=O)n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OBCQKRHEARPMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-10(25)11(2)28-18-13(9-23)14(19(20,21)22)8-15(24-18)12-5-6-16(26-3)17(7-12)27-4/h5-8,11H,1-4H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 410.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3154933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).