5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C22H20F3N3O3S — CID 121095977

About 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 121095977) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 121095977
• Molecular Formula: C22H20F3N3O3S
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.12
• IUPAC Name: 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• SMILES: O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
• InChI: InChI=1S/C22H20F3N3O3S/c23-22(24,25)18-7-3-6-16(10-18)20-26-21(31-27-20)17-12-28(13-17)32(29,30)19-9-8-14-4-1-2-5-15(14)11-19/h3,6-11,17H,1-2,4-5,12-13H2
• InChIKey: QQLNHUNBFQMRBG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 76.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 121095977) is 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1.

What is the InChIKey of 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The InChIKey is QQLNHUNBFQMRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c23-22(24,25)18-7-3-6-16(10-18)20-26-21(31-27-20)17-12-28(13-17)32(29,30)19-9-8-14-4-1-2-5-15(14)11-19/h3,6-11,17H,1-2,4-5,12-13H2.

What are the key properties of 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 463.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 121095977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).