5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole

C21H27F3N4O5S — CID 123927915

IUPAC5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(OCCC2CC2C2CCN(c3nc(COCC(F)(F)F)no3)CC2)nc1
InChIInChI=1S/C21H27F3N4O5S/c1-34(29,30)16-2-3-19(25-11-16)32-9-6-15-10-17(15)14-4-7-28(8-5-14)20-26-18(27-33-20)12-31-13-21(22,23)24/h2-3,11,14-15,17H,4-10,12-13H2,1H3
InChIKeyXZXAMMIBVNFYIR-UHFFFAOYSA-N
MW504.53 g/mol
LogP3.27
Rot. Bonds10

About 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole

5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (PubChem CID 123927915) has the molecular formula C21H27F3N4O5S and a molecular weight of 504.53 g/mol. Its IUPAC name is 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
PubChem CID123927915
Molecular FormulaC21H27F3N4O5S
Molecular Weight504.53 g/mol
Exact Mass504.17
IUPAC Name5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(OCCC2CC2C2CCN(c3nc(COCC(F)(F)F)no3)CC2)nc1
InChIInChI=1S/C21H27F3N4O5S/c1-34(29,30)16-2-3-19(25-11-16)32-9-6-15-10-17(15)14-4-7-28(8-5-14)20-26-18(27-33-20)12-31-13-21(22,23)24/h2-3,11,14-15,17H,4-10,12-13H2,1H3
InChIKeyXZXAMMIBVNFYIR-UHFFFAOYSA-N
XLogP3.27
TPSA107.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (CID 123927915) is 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is CS(=O)(=O)c1ccc(OCCC2CC2C2CCN(c3nc(COCC(F)(F)F)no3)CC2)nc1.
What is the InChIKey of 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is XZXAMMIBVNFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O5S/c1-34(29,30)16-2-3-19(25-11-16)32-9-6-15-10-17(15)14-4-7-28(8-5-14)20-26-18(27-33-20)12-31-13-21(22,23)24/h2-3,11,14-15,17H,4-10,12-13H2,1H3.
What are the key properties of 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 504.53 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 123927915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).