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

C23H16Cl2F8N2O4S — CID 57489519

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

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone (PubChem CID 57489519) has the molecular formula C23H16Cl2F8N2O4S and a molecular weight of 639.35 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone
• PubChem CID: 57489519
• Molecular Formula: C23H16Cl2F8N2O4S
• Molecular Weight: 639.35 g/mol
• Exact Mass: 638.01
• IUPAC Name: 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone
• SMILES: O=C(CS(=O)(=O)CC(F)(F)F)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C23H16Cl2F8N2O4S/c24-15-5-14(6-16(25)19(15)26)21(23(31,32)33)7-17(34-39-21)12-1-3-13(4-2-12)20(27)9-35(10-20)18(36)8-40(37,38)11-22(28,29)30/h1-6H,7-11H2
• InChIKey: MPUTURHBEBOJJV-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.35
LogP ≤ 5	5.70
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 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone?

The IUPAC name of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone (CID 57489519) is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone.

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

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

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

The InChIKey is MPUTURHBEBOJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F8N2O4S/c24-15-5-14(6-16(25)19(15)26)21(23(31,32)33)7-17(34-39-21)12-1-3-13(4-2-12)20(27)9-35(10-20)18(36)8-40(37,38)11-22(28,29)30/h1-6H,7-11H2.

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

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone has a molecular weight of 639.35 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone is sourced from PubChem (CID 57489519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).