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

C23H18Cl4F3N3O2 — CID 66549428

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

1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropylazetidine-3-carboxamide (PubChem CID 66549428) has the molecular formula C23H18Cl4F3N3O2 and a molecular weight of 567.22 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-cyclopropylazetidine-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-cyclopropylazetidine-3-carboxamide
• PubChem CID: 66549428
• Molecular Formula: C23H18Cl4F3N3O2
• Molecular Weight: 567.22 g/mol
• Exact Mass: 565.01
• IUPAC Name: 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropylazetidine-3-carboxamide
• SMILES: O=C(NC1CC1)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Cl)C1
• InChI: InChI=1S/C23H18Cl4F3N3O2/c24-15-5-11(1-4-19(15)33-9-12(10-33)21(34)31-14-2-3-14)18-8-22(35-32-18,23(28,29)30)13-6-16(25)20(27)17(26)7-13/h1,4-7,12,14H,2-3,8-10H2,(H,31,34)
• InChIKey: WWXAQFWADISZLI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.22
LogP ≤ 5	6.60
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 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropylazetidine-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-cyclopropylazetidine-3-carboxamide (CID 66549428) is 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropylazetidine-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-cyclopropylazetidine-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-cyclopropylazetidine-3-carboxamide is O=C(NC1CC1)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-cyclopropylazetidine-3-carboxamide?

The InChIKey is WWXAQFWADISZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl4F3N3O2/c24-15-5-11(1-4-19(15)33-9-12(10-33)21(34)31-14-2-3-14)18-8-22(35-32-18,23(28,29)30)13-6-16(25)20(27)17(26)7-13/h1,4-7,12,14H,2-3,8-10H2,(H,31,34).

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-cyclopropylazetidine-3-carboxamide?

1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropylazetidine-3-carboxamide has a molecular weight of 567.22 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 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-cyclopropylazetidine-3-carboxamide is sourced from PubChem (CID 66549428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).