2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C16H18F3N3O5S — CID 90542567

IUPAC2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)c(OC)c1
InChIInChI=1S/C16H18F3N3O5S/c1-25-11-3-4-13(12(9-11)26-2)28(23,24)22-7-5-10(6-8-22)14-20-21-15(27-14)16(17,18)19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyJKDMHVDAHBOPAX-UHFFFAOYSA-N
MW421.40 g/mol
LogP2.67
Rot. Bonds5

About 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 90542567) has the molecular formula C16H18F3N3O5S and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID90542567
Molecular FormulaC16H18F3N3O5S
Molecular Weight421.40 g/mol
Exact Mass421.09
IUPAC Name2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)c(OC)c1
InChIInChI=1S/C16H18F3N3O5S/c1-25-11-3-4-13(12(9-11)26-2)28(23,24)22-7-5-10(6-8-22)14-20-21-15(27-14)16(17,18)19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyJKDMHVDAHBOPAX-UHFFFAOYSA-N
XLogP2.67
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 90542567) is 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is COc1ccc(S(=O)(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)c(OC)c1.
What is the InChIKey of 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is JKDMHVDAHBOPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O5S/c1-25-11-3-4-13(12(9-11)26-2)28(23,24)22-7-5-10(6-8-22)14-20-21-15(27-14)16(17,18)19/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 421.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 90542567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).