6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H17F3N2O2S — CID 16957383

IUPAC6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C(C)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H17F3N2O2S/c1-11(2)10-27-18-13(9-23)14(19(20,21)22)8-15(24-18)12-5-6-16(25-3)17(7-12)26-4/h5-8H,1,10H2,2-4H3
InChIKeySLGRZZNOWARZKF-UHFFFAOYSA-N
MW394.42 g/mol
LogP5.32
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 16957383) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID16957383
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C(C)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H17F3N2O2S/c1-11(2)10-27-18-13(9-23)14(19(20,21)22)8-15(24-18)12-5-6-16(25-3)17(7-12)26-4/h5-8H,1,10H2,2-4H3
InChIKeySLGRZZNOWARZKF-UHFFFAOYSA-N
XLogP5.32
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 16957383) is 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is C=C(C)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SLGRZZNOWARZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-11(2)10-27-18-13(9-23)14(19(20,21)22)8-15(24-18)12-5-6-16(25-3)17(7-12)26-4/h5-8H,1,10H2,2-4H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 394.42 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 16957383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).