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

C20H14F5NO3S — CID 22746705

IUPAC3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
SMILESCc1cc(-c2ccncc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C20H14F5NO3S/c1-11-7-12(3-4-18(11)29-20(23,24)25)14-5-6-26-10-15(14)13-8-16(21)19(17(22)9-13)30(2,27)28/h3-10H,1-2H3
InChIKeyICINEUPNWGCRIY-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.30
Rot. Bonds4

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

3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 22746705) has the molecular formula C20H14F5NO3S and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
PubChem CID22746705
Molecular FormulaC20H14F5NO3S
Molecular Weight443.39 g/mol
Exact Mass443.06
IUPAC Name3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine
SMILESCc1cc(-c2ccncc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C20H14F5NO3S/c1-11-7-12(3-4-18(11)29-20(23,24)25)14-5-6-26-10-15(14)13-8-16(21)19(17(22)9-13)30(2,27)28/h3-10H,1-2H3
InChIKeyICINEUPNWGCRIY-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-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine (CID 22746705) is 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine is Cc1cc(-c2ccncc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)ccc1OC(F)(F)F.
What is the InChIKey of 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is ICINEUPNWGCRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5NO3S/c1-11-7-12(3-4-18(11)29-20(23,24)25)14-5-6-26-10-15(14)13-8-16(21)19(17(22)9-13)30(2,27)28/h3-10H,1-2H3.
What are the key properties of 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine?
3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(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-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 22746705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).