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

C23H18Cl3F4N3O2 — CID 56650630

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

N-cyclopropyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (PubChem CID 56650630) has the molecular formula C23H18Cl3F4N3O2 and a molecular weight of 550.77 g/mol. Its IUPAC name is N-cyclopropyl-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-cyclopropyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
• PubChem CID: 56650630
• Molecular Formula: C23H18Cl3F4N3O2
• Molecular Weight: 550.77 g/mol
• Exact Mass: 549.04
• IUPAC Name: N-cyclopropyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
• SMILES: O=C(NC1CC1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C23H18Cl3F4N3O2/c24-16-7-14(8-17(25)19(16)26)22(23(28,29)30)9-18(32-35-22)12-1-3-13(4-2-12)21(27)10-33(11-21)20(34)31-15-5-6-15/h1-4,7-8,15H,5-6,9-11H2,(H,31,34)
• InChIKey: OSMLZTMRHJEZMV-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.77
LogP ≤ 5	6.58
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-cyclopropyl-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-cyclopropyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide (CID 56650630) is N-cyclopropyl-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-cyclopropyl-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-cyclopropyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide is O=C(NC1CC1)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-cyclopropyl-3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide?

The InChIKey is OSMLZTMRHJEZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3F4N3O2/c24-16-7-14(8-17(25)19(16)26)22(23(28,29)30)9-18(32-35-22)12-1-3-13(4-2-12)21(27)10-33(11-21)20(34)31-15-5-6-15/h1-4,7-8,15H,5-6,9-11H2,(H,31,34).

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

N-cyclopropyl-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 550.77 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-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 56650630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).