N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide

C23H20ClF4NO5 — CID 158128750

About N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide

N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 158128750) has the molecular formula C23H20ClF4NO5 and a molecular weight of 501.86 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
• PubChem CID: 158128750
• Molecular Formula: C23H20ClF4NO5
• Molecular Weight: 501.86 g/mol
• Exact Mass: 501.10
• IUPAC Name: N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)COc3cccc(OC(F)(F)F)c3)(C1)C2
• InChI: InChI=1S/C23H20ClF4NO5/c24-18-5-4-16(7-19(18)25)32-9-14(30)8-21-11-22(12-21,13-21)29-20(31)10-33-15-2-1-3-17(6-15)34-23(26,27)28/h1-7H,8-13H2,(H,29,31)
• InChIKey: FSMVOKCFZDPACO-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.86
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide?

The IUPAC name of N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide (CID 158128750) is N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide.

What is the SMILES notation for N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide?

The canonical SMILES for N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide is O=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)COc3cccc(OC(F)(F)F)c3)(C1)C2.

What is the InChIKey of N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide?

The InChIKey is FSMVOKCFZDPACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4NO5/c24-18-5-4-16(7-19(18)25)32-9-14(30)8-21-11-22(12-21,13-21)29-20(31)10-33-15-2-1-3-17(6-15)34-23(26,27)28/h1-7H,8-13H2,(H,29,31).

What are the key properties of N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide?

N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 501.86 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 158128750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).