3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine

C20H14F5NO3S — CID 22746261

IUPAC3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine
SMILESCc1ccc(-c2ccncc2-c2cc(F)c(S(C)(=O)=O)cc2F)cc1OC(F)(F)F
InChIInChI=1S/C20H14F5NO3S/c1-11-3-4-12(7-18(11)29-20(23,24)25)13-5-6-26-10-15(13)14-8-17(22)19(9-16(14)21)30(2,27)28/h3-10H,1-2H3
InChIKeyAWNPKTSJAWQSDX-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.30
Rot. Bonds4

About 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine

3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine (PubChem CID 22746261) has the molecular formula C20H14F5NO3S and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine
PubChem CID22746261
Molecular FormulaC20H14F5NO3S
Molecular Weight443.39 g/mol
Exact Mass443.06
IUPAC Name3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine
SMILESCc1ccc(-c2ccncc2-c2cc(F)c(S(C)(=O)=O)cc2F)cc1OC(F)(F)F
InChIInChI=1S/C20H14F5NO3S/c1-11-3-4-12(7-18(11)29-20(23,24)25)13-5-6-26-10-15(13)14-8-17(22)19(9-16(14)21)30(2,27)28/h3-10H,1-2H3
InChIKeyAWNPKTSJAWQSDX-UHFFFAOYSA-N
XLogP5.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine (CID 22746261) is 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine is Cc1ccc(-c2ccncc2-c2cc(F)c(S(C)(=O)=O)cc2F)cc1OC(F)(F)F.
What is the InChIKey of 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is AWNPKTSJAWQSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5NO3S/c1-11-3-4-12(7-18(11)29-20(23,24)25)13-5-6-26-10-15(13)14-8-17(22)19(9-16(14)21)30(2,27)28/h3-10H,1-2H3.
What are the key properties of 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine?
3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 443.39 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-methyl-3-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 22746261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).