2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C22H15F3N2O2S — CID 2870202

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC1COc2ccccc2O1
InChIInChI=1S/C22H15F3N2O2S/c23-22(24,25)17-10-18(14-6-2-1-3-7-14)27-21(16(17)11-26)30-13-15-12-28-19-8-4-5-9-20(19)29-15/h1-10,15H,12-13H2
InChIKeyPEQIIJIMSHPZBD-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.57
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2870202) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2870202
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC1COc2ccccc2O1
InChIInChI=1S/C22H15F3N2O2S/c23-22(24,25)17-10-18(14-6-2-1-3-7-14)27-21(16(17)11-26)30-13-15-12-28-19-8-4-5-9-20(19)29-15/h1-10,15H,12-13H2
InChIKeyPEQIIJIMSHPZBD-UHFFFAOYSA-N
XLogP5.57
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2870202) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC1COc2ccccc2O1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PEQIIJIMSHPZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c23-22(24,25)17-10-18(14-6-2-1-3-7-14)27-21(16(17)11-26)30-13-15-12-28-19-8-4-5-9-20(19)29-15/h1-10,15H,12-13H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 428.44 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2870202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).