1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone

C22H16Cl2F7N3O4S — CID 123422178

About 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone

1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone (PubChem CID 123422178) has the molecular formula C22H16Cl2F7N3O4S and a molecular weight of 622.35 g/mol. Its IUPAC name is 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone
• PubChem CID: 123422178
• Molecular Formula: C22H16Cl2F7N3O4S
• Molecular Weight: 622.35 g/mol
• Exact Mass: 621.01
• IUPAC Name: 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone
• SMILES: CS(=O)(=O)CC(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cn2)C1
• InChI: InChI=1S/C22H16Cl2F7N3O4S/c1-39(36,37)8-17(35)34-9-19(25,10-34)16-3-2-11(7-32-16)15-6-20(38-33-15,22(29,30)31)12-4-13(21(26,27)28)18(24)14(23)5-12/h2-7,33H,8-10H2,1H3
• InChIKey: URTIKWQPMOVTHJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.35
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone?

The IUPAC name of 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone (CID 123422178) is 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone.

What is the SMILES notation for 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone?

The canonical SMILES for 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cn2)C1.

What is the InChIKey of 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone?

The InChIKey is URTIKWQPMOVTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F7N3O4S/c1-39(36,37)8-17(35)34-9-19(25,10-34)16-3-2-11(7-32-16)15-6-20(38-33-15,22(29,30)31)12-4-13(21(26,27)28)18(24)14(23)5-12/h2-7,33H,8-10H2,1H3.

What are the key properties of 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone?

1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 622.35 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 123422178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).