2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile

C23H16Cl2F5N3O4S — CID 57489517

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

2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile (PubChem CID 57489517) has the molecular formula C23H16Cl2F5N3O4S and a molecular weight of 596.36 g/mol. Its IUPAC name is 2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile.

Molecular Properties

• Compound Name: 2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile
• PubChem CID: 57489517
• Molecular Formula: C23H16Cl2F5N3O4S
• Molecular Weight: 596.36 g/mol
• Exact Mass: 595.02
• IUPAC Name: 2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile
• SMILES: N#CCS(=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/C23H16Cl2F5N3O4S/c24-16-7-15(8-17(25)20(16)26)22(23(28,29)30)9-18(32-37-22)13-1-3-14(4-2-13)21(27)11-33(12-21)19(34)10-38(35,36)6-5-31/h1-4,7-8H,6,9-12H2
• InChIKey: QZKUFPJDRMBFCO-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 99.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.36
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile (CID 57489517) is 2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile.

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

The canonical SMILES for 2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile is N#CCS(=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-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile?

The InChIKey is QZKUFPJDRMBFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F5N3O4S/c24-16-7-15(8-17(25)20(16)26)22(23(28,29)30)9-18(32-37-22)13-1-3-14(4-2-13)21(27)11-33(12-21)19(34)10-38(35,36)6-5-31/h1-4,7-8H,6,9-12H2.

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

2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile has a molecular weight of 596.36 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-oxoethyl]sulfonylacetonitrile is sourced from PubChem (CID 57489517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).