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

C22H17Cl2F5N2O3S — CID 57489504

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

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylsulfinylethanone (PubChem CID 57489504) has the molecular formula C22H17Cl2F5N2O3S and a molecular weight of 555.35 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-methylsulfinylethanone.

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-methylsulfinylethanone
• PubChem CID: 57489504
• Molecular Formula: C22H17Cl2F5N2O3S
• Molecular Weight: 555.35 g/mol
• Exact Mass: 554.03
• 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-methylsulfinylethanone
• SMILES: CS(=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/C22H17Cl2F5N2O3S/c1-35(33)9-18(32)31-10-20(26,11-31)13-4-2-12(3-5-13)17-8-21(34-30-17,22(27,28)29)14-6-15(23)19(25)16(24)7-14/h2-7H,8-11H2,1H3
• InChIKey: XFUJJWPYBCBJSE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.35
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methylsulfinylethanone?

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-methylsulfinylethanone (CID 57489504) is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylsulfinylethanone.

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-methylsulfinylethanone?

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-methylsulfinylethanone is CS(=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 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylsulfinylethanone?

The InChIKey is XFUJJWPYBCBJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F5N2O3S/c1-35(33)9-18(32)31-10-20(26,11-31)13-4-2-12(3-5-13)17-8-21(34-30-17,22(27,28)29)14-6-15(23)19(25)16(24)7-14/h2-7H,8-11H2,1H3.

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-methylsulfinylethanone?

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylsulfinylethanone has a molecular weight of 555.35 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylsulfinylethanone is sourced from PubChem (CID 57489504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).