3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide

C21H16Cl3F4N3O2 — CID 56650629

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

3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (PubChem CID 56650629) has the molecular formula C21H16Cl3F4N3O2 and a molecular weight of 524.73 g/mol. Its IUPAC name is 3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
• PubChem CID: 56650629
• Molecular Formula: C21H16Cl3F4N3O2
• Molecular Weight: 524.73 g/mol
• Exact Mass: 523.02
• IUPAC Name: 3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
• SMILES: CNC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C21H16Cl3F4N3O2/c1-29-18(32)31-9-19(25,10-31)12-4-2-11(3-5-12)16-8-20(33-30-16,21(26,27)28)13-6-14(22)17(24)15(23)7-13/h2-7H,8-10H2,1H3,(H,29,32)
• InChIKey: PKAVSHRAMOJMOG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	6.05
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 3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?

The IUPAC name of 3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (CID 56650629) is 3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide.

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

The canonical SMILES for 3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide is CNC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

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

The InChIKey is PKAVSHRAMOJMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F4N3O2/c1-29-18(32)31-9-19(25,10-31)12-4-2-11(3-5-12)16-8-20(33-30-16,21(26,27)28)13-6-14(22)17(24)15(23)7-13/h2-7H,8-10H2,1H3,(H,29,32).

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

3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide has a molecular weight of 524.73 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-methyl-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 56650629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).