N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide

C21H18Cl2FN3O6 — CID 138610698

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide (PubChem CID 138610698) has the molecular formula C21H18Cl2FN3O6 and a molecular weight of 498.29 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
• PubChem CID: 138610698
• Molecular Formula: C21H18Cl2FN3O6
• Molecular Weight: 498.29 g/mol
• Exact Mass: 497.06
• IUPAC Name: N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)COc3ccc(Cl)c([N+](=O)[O-])c3)(C1)C2
• InChI: InChI=1S/C21H18Cl2FN3O6/c22-14-3-1-12(5-16(14)24)32-7-18(28)25-20-9-21(10-20,11-20)26-19(29)8-33-13-2-4-15(23)17(6-13)27(30)31/h1-6H,7-11H2,(H,25,28)(H,26,29)
• InChIKey: JZWJUJGFGQSFLG-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.29
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide?

The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide (CID 138610698) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide.

What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide?

The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)COc3ccc(Cl)c([N+](=O)[O-])c3)(C1)C2.

What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide?

The InChIKey is JZWJUJGFGQSFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O6/c22-14-3-1-12(5-16(14)24)32-7-18(28)25-20-9-21(10-20,11-20)26-19(29)8-33-13-2-4-15(23)17(6-13)27(30)31/h1-6H,7-11H2,(H,25,28)(H,26,29).

What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide?

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide has a molecular weight of 498.29 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide is sourced from PubChem (CID 138610698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).