3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine

C20H16ClF2NO3S — CID 86304275

IUPAC3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine
SMILESCS(=O)(=O)c1ccc(Cc2cnc(OC(F)F)c(-c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C20H16ClF2NO3S/c1-28(25,26)17-7-5-13(6-8-17)9-14-10-18(15-3-2-4-16(21)11-15)19(24-12-14)27-20(22)23/h2-8,10-12,20H,9H2,1H3
InChIKeyPAENXFIGMCXPSQ-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.00
Rot. Bonds6

About 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine

3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine (PubChem CID 86304275) has the molecular formula C20H16ClF2NO3S and a molecular weight of 423.87 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine
PubChem CID86304275
Molecular FormulaC20H16ClF2NO3S
Molecular Weight423.87 g/mol
Exact Mass423.05
IUPAC Name3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine
SMILESCS(=O)(=O)c1ccc(Cc2cnc(OC(F)F)c(-c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C20H16ClF2NO3S/c1-28(25,26)17-7-5-13(6-8-17)9-14-10-18(15-3-2-4-16(21)11-15)19(24-12-14)27-20(22)23/h2-8,10-12,20H,9H2,1H3
InChIKeyPAENXFIGMCXPSQ-UHFFFAOYSA-N
XLogP5.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine?
The IUPAC name of 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine (CID 86304275) is 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine?
The canonical SMILES for 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine is CS(=O)(=O)c1ccc(Cc2cnc(OC(F)F)c(-c3cccc(Cl)c3)c2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine?
The InChIKey is PAENXFIGMCXPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2NO3S/c1-28(25,26)17-7-5-13(6-8-17)9-14-10-18(15-3-2-4-16(21)11-15)19(24-12-14)27-20(22)23/h2-8,10-12,20H,9H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine?
3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine has a molecular weight of 423.87 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine is sourced from PubChem (CID 86304275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).