3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C13H13F3N4O4S — CID 146461457

IUPAC3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1
InChIInChI=1S/C13H13F3N4O4S/c1-25(21,22)20-5-4-9(7-20)23-10-3-2-8(6-17-10)11-18-12(24-19-11)13(14,15)16/h2-3,6,9H,4-5,7H2,1H3
InChIKeyGBSHZXPOJDUWSG-UHFFFAOYSA-N
MW378.33 g/mol
LogP1.56
Rot. Bonds4

About 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 146461457) has the molecular formula C13H13F3N4O4S and a molecular weight of 378.33 g/mol. Its IUPAC name is 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID146461457
Molecular FormulaC13H13F3N4O4S
Molecular Weight378.33 g/mol
Exact Mass378.06
IUPAC Name3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1
InChIInChI=1S/C13H13F3N4O4S/c1-25(21,22)20-5-4-9(7-20)23-10-3-2-8(6-17-10)11-18-12(24-19-11)13(14,15)16/h2-3,6,9H,4-5,7H2,1H3
InChIKeyGBSHZXPOJDUWSG-UHFFFAOYSA-N
XLogP1.56
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 146461457) is 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CS(=O)(=O)N1CCC(Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1.
What is the InChIKey of 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is GBSHZXPOJDUWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O4S/c1-25(21,22)20-5-4-9(7-20)23-10-3-2-8(6-17-10)11-18-12(24-19-11)13(14,15)16/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 378.33 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 146461457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).