3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile

C24H16BrCl3F3N3O2 — CID 56654400

About 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile

3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile (PubChem CID 56654400) has the molecular formula C24H16BrCl3F3N3O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile
• PubChem CID: 56654400
• Molecular Formula: C24H16BrCl3F3N3O2
• Molecular Weight: 621.67 g/mol
• Exact Mass: 618.94
• IUPAC Name: 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile
• SMILES: N#CC1(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Br)CN(C(=O)C2CC2)C1
• InChI: InChI=1S/C24H16BrCl3F3N3O2/c25-16-5-13(3-4-15(16)22(9-32)10-34(11-22)21(35)12-1-2-12)19-8-23(36-33-19,24(29,30)31)14-6-17(26)20(28)18(27)7-14/h3-7,12H,1-2,8,10-11H2
• InChIKey: KQCYMSGVUUYBNZ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 65.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	7.01
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 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile?

The IUPAC name of 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile (CID 56654400) is 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile.

What is the SMILES notation for 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile?

The canonical SMILES for 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile is N#CC1(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Br)CN(C(=O)C2CC2)C1.

What is the InChIKey of 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile?

The InChIKey is KQCYMSGVUUYBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrCl3F3N3O2/c25-16-5-13(3-4-15(16)22(9-32)10-34(11-22)21(35)12-1-2-12)19-8-23(36-33-19,24(29,30)31)14-6-17(26)20(28)18(27)7-14/h3-7,12H,1-2,8,10-11H2.

What are the key properties of 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile?

3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile has a molecular weight of 621.67 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-bromo-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile is sourced from PubChem (CID 56654400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).