3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C20H18F3N3O4S — CID 146461433

IUPAC3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-c4noc(C(F)(F)F)n4)cc3)C2)cc1
InChIInChI=1S/C20H18F3N3O4S/c1-13-2-8-17(9-3-13)31(27,28)26-11-10-16(12-26)29-15-6-4-14(5-7-15)18-24-19(30-25-18)20(21,22)23/h2-9,16H,10-12H2,1H3
InChIKeyVRDMFFYPUABPRG-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.91
Rot. Bonds5

About 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 146461433) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID146461433
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-c4noc(C(F)(F)F)n4)cc3)C2)cc1
InChIInChI=1S/C20H18F3N3O4S/c1-13-2-8-17(9-3-13)31(27,28)26-11-10-16(12-26)29-15-6-4-14(5-7-15)18-24-19(30-25-18)20(21,22)23/h2-9,16H,10-12H2,1H3
InChIKeyVRDMFFYPUABPRG-UHFFFAOYSA-N
XLogP3.91
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 146461433) is 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-c4noc(C(F)(F)F)n4)cc3)C2)cc1.
What is the InChIKey of 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is VRDMFFYPUABPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-13-2-8-17(9-3-13)31(27,28)26-11-10-16(12-26)29-15-6-4-14(5-7-15)18-24-19(30-25-18)20(21,22)23/h2-9,16H,10-12H2,1H3.
What are the key properties of 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 453.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 146461433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).