2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine

C17H17F3N2O3S — CID 122252154

IUPAC2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine
SMILESCc1cccc(CS(=O)(=O)N2CC(Oc3cccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C17H17F3N2O3S/c1-12-4-2-5-13(8-12)11-26(23,24)22-9-14(10-22)25-16-7-3-6-15(21-16)17(18,19)20/h2-8,14H,9-11H2,1H3
InChIKeyBZCHMJVXTJSEPV-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.00
Rot. Bonds5

About 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine

2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine (PubChem CID 122252154) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine
PubChem CID122252154
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine
SMILESCc1cccc(CS(=O)(=O)N2CC(Oc3cccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C17H17F3N2O3S/c1-12-4-2-5-13(8-12)11-26(23,24)22-9-14(10-22)25-16-7-3-6-15(21-16)17(18,19)20/h2-8,14H,9-11H2,1H3
InChIKeyBZCHMJVXTJSEPV-UHFFFAOYSA-N
XLogP3.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine (CID 122252154) is 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine is Cc1cccc(CS(=O)(=O)N2CC(Oc3cccc(C(F)(F)F)n3)C2)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine?
The InChIKey is BZCHMJVXTJSEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-12-4-2-5-13(8-12)11-26(23,24)22-9-14(10-22)25-16-7-3-6-15(21-16)17(18,19)20/h2-8,14H,9-11H2,1H3.
What are the key properties of 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine?
2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine has a molecular weight of 386.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methylsulfonyl]azetidin-3-yl]oxy-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 122252154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).