2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

C21H18F3NO3S — CID 11373531

IUPAC2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCOc1ccc(Cc2ncc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H18F3NO3S/c1-28-17-7-3-14(4-8-17)11-20-19(12-16(13-25-20)21(22,23)24)15-5-9-18(10-6-15)29(2,26)27/h3-10,12-13H,11H2,1-2H3
InChIKeyQVAXUOLAAYLDKU-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.77
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (PubChem CID 11373531) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
PubChem CID11373531
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCOc1ccc(Cc2ncc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H18F3NO3S/c1-28-17-7-3-14(4-8-17)11-20-19(12-16(13-25-20)21(22,23)24)15-5-9-18(10-6-15)29(2,26)27/h3-10,12-13H,11H2,1-2H3
InChIKeyQVAXUOLAAYLDKU-UHFFFAOYSA-N
XLogP4.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (CID 11373531) is 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is COc1ccc(Cc2ncc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is QVAXUOLAAYLDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-28-17-7-3-14(4-8-17)11-20-19(12-16(13-25-20)21(22,23)24)15-5-9-18(10-6-15)29(2,26)27/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 421.44 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 11373531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).