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

C23H19Cl2F5N2O4S — CID 57489518

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

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 57489518) has the molecular formula C23H19Cl2F5N2O4S and a molecular weight of 585.38 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]-3-methylsulfonylpropan-1-one.

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]-3-methylsulfonylpropan-1-one
• PubChem CID: 57489518
• Molecular Formula: C23H19Cl2F5N2O4S
• Molecular Weight: 585.38 g/mol
• Exact Mass: 584.04
• IUPAC Name: 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-methylsulfonylpropan-1-one
• SMILES: CS(=O)(=O)CCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C23H19Cl2F5N2O4S/c1-37(34,35)7-6-19(33)32-11-21(27,12-32)14-4-2-13(3-5-14)18-10-22(36-31-18,23(28,29)30)15-8-16(24)20(26)17(25)9-15/h2-5,8-9H,6-7,10-12H2,1H3
• InChIKey: GNWHBHHMCGLUSK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.38
LogP ≤ 5	5.16
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]-3-methylsulfonylpropan-1-one?

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]-3-methylsulfonylpropan-1-one (CID 57489518) is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-methylsulfonylpropan-1-one.

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]-3-methylsulfonylpropan-1-one?

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]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=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]-3-methylsulfonylpropan-1-one?

The InChIKey is GNWHBHHMCGLUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F5N2O4S/c1-37(34,35)7-6-19(33)32-11-21(27,12-32)14-4-2-13(3-5-14)18-10-22(36-31-18,23(28,29)30)15-8-16(24)20(26)17(25)9-15/h2-5,8-9H,6-7,10-12H2,1H3.

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]-3-methylsulfonylpropan-1-one?

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 585.38 g/mol, XLogP of 5.16, 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]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 57489518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).