1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide

C22H18Cl4F3N3O2 — CID 66549429

About 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide

1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide (PubChem CID 66549429) has the molecular formula C22H18Cl4F3N3O2 and a molecular weight of 555.21 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide
• PubChem CID: 66549429
• Molecular Formula: C22H18Cl4F3N3O2
• Molecular Weight: 555.21 g/mol
• Exact Mass: 553.01
• IUPAC Name: 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide
• SMILES: CN(C)C(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Cl)C1
• InChI: InChI=1S/C22H18Cl4F3N3O2/c1-31(2)20(33)12-9-32(10-12)18-4-3-11(5-14(18)23)17-8-21(34-30-17,22(27,28)29)13-6-15(24)19(26)16(25)7-13/h3-7,12H,8-10H2,1-2H3
• InChIKey: ZUWHOIMYTBBRIQ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.21
LogP ≤ 5	6.41
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-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide?

The IUPAC name of 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide (CID 66549429) is 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide.

What is the SMILES notation for 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide?

The canonical SMILES for 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide is CN(C)C(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Cl)C1.

What is the InChIKey of 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide?

The InChIKey is ZUWHOIMYTBBRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl4F3N3O2/c1-31(2)20(33)12-9-32(10-12)18-4-3-11(5-14(18)23)17-8-21(34-30-17,22(27,28)29)13-6-15(24)19(26)16(25)7-13/h3-7,12H,8-10H2,1-2H3.

What are the key properties of 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide?

1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide has a molecular weight of 555.21 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N,N-dimethylazetidine-3-carboxamide is sourced from PubChem (CID 66549429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).