4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine

C20H16F3NO3S — CID 1488752

IUPAC4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1cc(-c2ccccc2)nc(Oc2cccc(C(F)(F)F)c2)c1S(C)(=O)=O
InChIInChI=1S/C20H16F3NO3S/c1-13-11-17(14-7-4-3-5-8-14)24-19(18(13)28(2,25)26)27-16-10-6-9-15(12-16)20(21,22)23/h3-12H,1-2H3
InChIKeyGCZRPVMKVOGBIT-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.27
Rot. Bonds4

About 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine

4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine (PubChem CID 1488752) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine.

Molecular Properties

Compound Name4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine
PubChem CID1488752
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1cc(-c2ccccc2)nc(Oc2cccc(C(F)(F)F)c2)c1S(C)(=O)=O
InChIInChI=1S/C20H16F3NO3S/c1-13-11-17(14-7-4-3-5-8-14)24-19(18(13)28(2,25)26)27-16-10-6-9-15(12-16)20(21,22)23/h3-12H,1-2H3
InChIKeyGCZRPVMKVOGBIT-UHFFFAOYSA-N
XLogP5.27
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine?
The IUPAC name of 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine (CID 1488752) is 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine.
What is the SMILES notation for 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine?
The canonical SMILES for 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine is Cc1cc(-c2ccccc2)nc(Oc2cccc(C(F)(F)F)c2)c1S(C)(=O)=O.
What is the InChIKey of 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine?
The InChIKey is GCZRPVMKVOGBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-13-11-17(14-7-4-3-5-8-14)24-19(18(13)28(2,25)26)27-16-10-6-9-15(12-16)20(21,22)23/h3-12H,1-2H3.
What are the key properties of 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine?
4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine has a molecular weight of 407.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfonyl-6-phenyl-2-[3-(trifluoromethyl)phenoxy]pyridine is sourced from PubChem (CID 1488752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).