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

C22H27F3N4O4S — CID 77143040

IUPAC3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(OCCC2CC2C2CCN(c3noc(C4(C(F)(F)F)CC4)n3)CC2)nc1
InChIInChI=1S/C22H27F3N4O4S/c1-34(30,31)16-2-3-18(26-13-16)32-11-6-15-12-17(15)14-4-9-29(10-5-14)20-27-19(33-28-20)21(7-8-21)22(23,24)25/h2-3,13-15,17H,4-12H2,1H3
InChIKeyXULCBDFFMLIJRA-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.78
Rot. Bonds8

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

3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole (PubChem CID 77143040) has the molecular formula C22H27F3N4O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is 3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
PubChem CID77143040
Molecular FormulaC22H27F3N4O4S
Molecular Weight500.54 g/mol
Exact Mass500.17
IUPAC Name3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(OCCC2CC2C2CCN(c3noc(C4(C(F)(F)F)CC4)n3)CC2)nc1
InChIInChI=1S/C22H27F3N4O4S/c1-34(30,31)16-2-3-18(26-13-16)32-11-6-15-12-17(15)14-4-9-29(10-5-14)20-27-19(33-28-20)21(7-8-21)22(23,24)25/h2-3,13-15,17H,4-12H2,1H3
InChIKeyXULCBDFFMLIJRA-UHFFFAOYSA-N
XLogP3.78
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole (CID 77143040) is 3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole is CS(=O)(=O)c1ccc(OCCC2CC2C2CCN(c3noc(C4(C(F)(F)F)CC4)n3)CC2)nc1.
What is the InChIKey of 3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole?
The InChIKey is XULCBDFFMLIJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4S/c1-34(30,31)16-2-3-18(26-13-16)32-11-6-15-12-17(15)14-4-9-29(10-5-14)20-27-19(33-28-20)21(7-8-21)22(23,24)25/h2-3,13-15,17H,4-12H2,1H3.
What are the key properties of 3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole?
3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole has a molecular weight of 500.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole is sourced from PubChem (CID 77143040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).