2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine

C21H20F3NO3S — CID 156700269

IUPAC2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine
SMILESCc1cccc(C)c1OC1C=CC(C(F)(F)F)=CN1c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H20F3NO3S/c1-14-6-4-7-15(2)20(14)28-19-11-10-16(21(22,23)24)13-25(19)17-8-5-9-18(12-17)29(3,26)27/h4-13,19H,1-3H3
InChIKeyRODQFVZQRDQEDN-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.93
Rot. Bonds4

About 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine

2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine (PubChem CID 156700269) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine
PubChem CID156700269
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine
SMILESCc1cccc(C)c1OC1C=CC(C(F)(F)F)=CN1c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H20F3NO3S/c1-14-6-4-7-15(2)20(14)28-19-11-10-16(21(22,23)24)13-25(19)17-8-5-9-18(12-17)29(3,26)27/h4-13,19H,1-3H3
InChIKeyRODQFVZQRDQEDN-UHFFFAOYSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine?
The IUPAC name of 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine (CID 156700269) is 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine is Cc1cccc(C)c1OC1C=CC(C(F)(F)F)=CN1c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine?
The InChIKey is RODQFVZQRDQEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-14-6-4-7-15(2)20(14)28-19-11-10-16(21(22,23)24)13-25(19)17-8-5-9-18(12-17)29(3,26)27/h4-13,19H,1-3H3.
What are the key properties of 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine?
2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine has a molecular weight of 423.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-1-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2H-pyridine is sourced from PubChem (CID 156700269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).