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

C22H18Cl3F4N3O2 — CID 56650628

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

N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (PubChem CID 56650628) has the molecular formula C22H18Cl3F4N3O2 and a molecular weight of 538.76 g/mol. Its IUPAC name is N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
• PubChem CID: 56650628
• Molecular Formula: C22H18Cl3F4N3O2
• Molecular Weight: 538.76 g/mol
• Exact Mass: 537.04
• IUPAC Name: N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
• SMILES: CCNC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C22H18Cl3F4N3O2/c1-2-30-19(33)32-10-20(26,11-32)13-5-3-12(4-6-13)17-9-21(34-31-17,22(27,28)29)14-7-15(23)18(25)16(24)8-14/h3-8H,2,9-11H2,1H3,(H,30,33)
• InChIKey: KHBPGXCCLASIPE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	6.44
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 N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?

The IUPAC name of N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (CID 56650628) is N-ethyl-3-fluoro-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 N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?

The canonical SMILES for N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide is CCNC(=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 N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?

The InChIKey is KHBPGXCCLASIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F4N3O2/c1-2-30-19(33)32-10-20(26,11-32)13-5-3-12(4-6-13)17-9-21(34-31-17,22(27,28)29)14-7-15(23)18(25)16(24)8-14/h3-8H,2,9-11H2,1H3,(H,30,33).

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

N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 56650628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).