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

C22H17ClF7N3O2S — CID 123841152

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

1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone (PubChem CID 123841152) has the molecular formula C22H17ClF7N3O2S and a molecular weight of 555.90 g/mol. Its IUPAC name is 1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone
• PubChem CID: 123841152
• Molecular Formula: C22H17ClF7N3O2S
• Molecular Weight: 555.90 g/mol
• Exact Mass: 555.06
• IUPAC Name: 1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone
• SMILES: CSCC(=O)N1CC(F)(c2ccc(C3=CC(c4ccc(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cn2)C1
• InChI: InChI=1S/C22H17ClF7N3O2S/c1-36-9-18(34)33-10-19(24,11-33)17-5-2-12(8-31-17)16-7-20(35-32-16,22(28,29)30)13-3-4-15(23)14(6-13)21(25,26)27/h2-8,32H,9-11H2,1H3
• InChIKey: VSLMNADSFSZNBJ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.90
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone (CID 123841152) is 1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone.

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

The canonical SMILES for 1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CC(F)(c2ccc(C3=CC(c4ccc(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cn2)C1.

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

The InChIKey is VSLMNADSFSZNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF7N3O2S/c1-36-9-18(34)33-10-19(24,11-33)17-5-2-12(8-31-17)16-7-20(35-32-16,22(28,29)30)13-3-4-15(23)14(6-13)21(25,26)27/h2-8,32H,9-11H2,1H3.

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

1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 555.90 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 123841152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).