N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide

C21H19ClF5N3O3 — CID 137480196

About N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide

N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide (PubChem CID 137480196) has the molecular formula C21H19ClF5N3O3 and a molecular weight of 491.84 g/mol. Its IUPAC name is N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
• PubChem CID: 137480196
• Molecular Formula: C21H19ClF5N3O3
• Molecular Weight: 491.84 g/mol
• Exact Mass: 491.10
• IUPAC Name: N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
• SMILES: O=C(COC1CC(OC(F)(F)F)C1)NC12CC(n3cnc(-c4ccc(Cl)c(F)c4F)c3)(C1)C2
• InChI: InChI=1S/C21H19ClF5N3O3/c22-14-2-1-13(17(23)18(14)24)15-5-30(10-28-15)20-7-19(8-20,9-20)29-16(31)6-32-11-3-12(4-11)33-21(25,26)27/h1-2,5,10-12H,3-4,6-9H2,(H,29,31)
• InChIKey: BVTQVRZYKAVQLI-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.84
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?

The IUPAC name of N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide (CID 137480196) is N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide.

What is the SMILES notation for N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?

The canonical SMILES for N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide is O=C(COC1CC(OC(F)(F)F)C1)NC12CC(n3cnc(-c4ccc(Cl)c(F)c4F)c3)(C1)C2.

What is the InChIKey of N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?

The InChIKey is BVTQVRZYKAVQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF5N3O3/c22-14-2-1-13(17(23)18(14)24)15-5-30(10-28-15)20-7-19(8-20,9-20)29-16(31)6-32-11-3-12(4-11)33-21(25,26)27/h1-2,5,10-12H,3-4,6-9H2,(H,29,31).

What are the key properties of N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?

N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide has a molecular weight of 491.84 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide is sourced from PubChem (CID 137480196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).