2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide

C23H20Cl2F5N3O4S — CID 57489491

About 2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide

2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide (PubChem CID 57489491) has the molecular formula C23H20Cl2F5N3O4S and a molecular weight of 600.39 g/mol. Its IUPAC name is 2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide.

Molecular Properties

• Compound Name: 2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide
• PubChem CID: 57489491
• Molecular Formula: C23H20Cl2F5N3O4S
• Molecular Weight: 600.39 g/mol
• Exact Mass: 599.05
• IUPAC Name: 2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide
• SMILES: CN(C)S(=O)(=O)CC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C23H20Cl2F5N3O4S/c1-32(2)38(35,36)10-19(34)33-11-21(27,12-33)14-5-3-13(4-6-14)18-9-22(37-31-18,23(28,29)30)15-7-16(24)20(26)17(25)8-15/h3-8H,9-12H2,1-2H3
• InChIKey: VLCWYKZSKUDTFW-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 79.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.39
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide (CID 57489491) is 2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide.

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

The canonical SMILES for 2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide is CN(C)S(=O)(=O)CC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

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

The InChIKey is VLCWYKZSKUDTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F5N3O4S/c1-32(2)38(35,36)10-19(34)33-11-21(27,12-33)14-5-3-13(4-6-14)18-9-22(37-31-18,23(28,29)30)15-7-16(24)20(26)17(25)8-15/h3-8H,9-12H2,1-2H3.

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

2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide has a molecular weight of 600.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide is sourced from PubChem (CID 57489491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).