2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C22H15Cl2F3N2OS — CID 4301963

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C22H15Cl2F3N2OS/c1-2-30-16-7-4-13(5-8-16)20-10-18(22(25,26)27)17(11-28)21(29-20)31-12-14-3-6-15(23)9-19(14)24/h3-10H,2,12H2,1H3
InChIKeyZVDZRPMDEDOXLB-UHFFFAOYSA-N
MW483.34 g/mol
LogP7.64
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4301963) has the molecular formula C22H15Cl2F3N2OS and a molecular weight of 483.34 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4301963
Molecular FormulaC22H15Cl2F3N2OS
Molecular Weight483.34 g/mol
Exact Mass482.02
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C22H15Cl2F3N2OS/c1-2-30-16-7-4-13(5-8-16)20-10-18(22(25,26)27)17(11-28)21(29-20)31-12-14-3-6-15(23)9-19(14)24/h3-10H,2,12H2,1H3
InChIKeyZVDZRPMDEDOXLB-UHFFFAOYSA-N
XLogP7.64
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4301963) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZVDZRPMDEDOXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N2OS/c1-2-30-16-7-4-13(5-8-16)20-10-18(22(25,26)27)17(11-28)21(29-20)31-12-14-3-6-15(23)9-19(14)24/h3-10H,2,12H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 483.34 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4301963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).