1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine

C20H15F6NO3S — CID 175755277

IUPAC1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine
SMILESCS(=O)(=O)c1cccc(N2C=C(C(F)(F)F)C=CC2Oc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H15F6NO3S/c1-31(28,29)15-6-4-5-14(11-15)27-12-13(19(21,22)23)9-10-18(27)30-17-8-3-2-7-16(17)20(24,25)26/h2-12,18H,1H3
InChIKeyYNCPLKSCIUOXOQ-UHFFFAOYSA-N
MW463.40 g/mol
LogP5.34
Rot. Bonds4

About 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine

1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine (PubChem CID 175755277) has the molecular formula C20H15F6NO3S and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine
PubChem CID175755277
Molecular FormulaC20H15F6NO3S
Molecular Weight463.40 g/mol
Exact Mass463.07
IUPAC Name1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine
SMILESCS(=O)(=O)c1cccc(N2C=C(C(F)(F)F)C=CC2Oc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H15F6NO3S/c1-31(28,29)15-6-4-5-14(11-15)27-12-13(19(21,22)23)9-10-18(27)30-17-8-3-2-7-16(17)20(24,25)26/h2-12,18H,1H3
InChIKeyYNCPLKSCIUOXOQ-UHFFFAOYSA-N
XLogP5.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine?
The IUPAC name of 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine (CID 175755277) is 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine is CS(=O)(=O)c1cccc(N2C=C(C(F)(F)F)C=CC2Oc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine?
The InChIKey is YNCPLKSCIUOXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO3S/c1-31(28,29)15-6-4-5-14(11-15)27-12-13(19(21,22)23)9-10-18(27)30-17-8-3-2-7-16(17)20(24,25)26/h2-12,18H,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine?
1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine has a molecular weight of 463.40 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenoxy]-2H-pyridine is sourced from PubChem (CID 175755277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).