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

C23H18Cl2F6N2O2 — CID 123343621

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

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one (PubChem CID 123343621) has the molecular formula C23H18Cl2F6N2O2 and a molecular weight of 539.30 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one
• PubChem CID: 123343621
• Molecular Formula: C23H18Cl2F6N2O2
• Molecular Weight: 539.30 g/mol
• Exact Mass: 538.06
• IUPAC Name: 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one
• SMILES: CC(C)(F)C(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)ON3)cc2)C1
• InChI: InChI=1S/C23H18Cl2F6N2O2/c1-20(2,27)19(34)33-10-21(28,11-33)13-5-3-12(4-6-13)17-9-22(35-32-17,23(29,30)31)14-7-15(24)18(26)16(25)8-14/h3-9,32H,10-11H2,1-2H3
• InChIKey: QZKPFDKDAOITJZ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.30
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one?

The IUPAC name of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one (CID 123343621) is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one.

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

The canonical SMILES for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one is CC(C)(F)C(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)ON3)cc2)C1.

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

The InChIKey is QZKPFDKDAOITJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F6N2O2/c1-20(2,27)19(34)33-10-21(28,11-33)13-5-3-12(4-6-13)17-9-22(35-32-17,23(29,30)31)14-7-15(24)18(26)16(25)8-14/h3-9,32H,10-11H2,1-2H3.

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

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one has a molecular weight of 539.30 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one is sourced from PubChem (CID 123343621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).