3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile

C22H16Cl2F5N3O2 — CID 88582412

About 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile

3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile (PubChem CID 88582412) has the molecular formula C22H16Cl2F5N3O2 and a molecular weight of 520.29 g/mol. Its IUPAC name is 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 88582412
• Molecular Formula: C22H16Cl2F5N3O2
• Molecular Weight: 520.29 g/mol
• Exact Mass: 519.05
• IUPAC Name: 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1CC(F)(c2ccc(C3CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)ON3)cc2)C1
• InChI: InChI=1S/C22H16Cl2F5N3O2/c23-15-7-14(8-16(24)19(15)25)21(22(27,28)29)9-17(31-34-21)12-1-3-13(4-2-12)20(26)10-32(11-20)18(33)5-6-30/h1-4,7-8,17,31H,5,9-11H2
• InChIKey: OPUUXYNIZIZVIG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.29
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile (CID 88582412) is 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile.

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

The canonical SMILES for 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CC(F)(c2ccc(C3CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)ON3)cc2)C1.

What is the InChIKey of 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile?

The InChIKey is OPUUXYNIZIZVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F5N3O2/c23-15-7-14(8-16(24)19(15)25)21(22(27,28)29)9-17(31-34-21)12-1-3-13(4-2-12)20(26)10-32(11-20)18(33)5-6-30/h1-4,7-8,17,31H,5,9-11H2.

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

3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile has a molecular weight of 520.29 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 88582412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).