5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide

C21H20ClF4N3O4 — CID 170084279

About 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide (PubChem CID 170084279) has the molecular formula C21H20ClF4N3O4 and a molecular weight of 489.85 g/mol. Its IUPAC name is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide.

Molecular Properties

• Compound Name: 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide
• PubChem CID: 170084279
• Molecular Formula: C21H20ClF4N3O4
• Molecular Weight: 489.85 g/mol
• Exact Mass: 489.11
• IUPAC Name: 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide
• SMILES: C=CC(CCCC(=O)Nc1ccc(OC(F)(F)F)nc1)NC(=O)COc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C21H20ClF4N3O4/c1-2-13(28-19(31)12-32-15-7-8-16(22)17(23)10-15)4-3-5-18(30)29-14-6-9-20(27-11-14)33-21(24,25)26/h2,6-11,13H,1,3-5,12H2,(H,28,31)(H,29,30)
• InChIKey: ORPAYBOYHBLXSE-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.85
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide?

The IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide (CID 170084279) is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide.

What is the SMILES notation for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide?

The canonical SMILES for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide is C=CC(CCCC(=O)Nc1ccc(OC(F)(F)F)nc1)NC(=O)COc1ccc(Cl)c(F)c1.

What is the InChIKey of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide?

The InChIKey is ORPAYBOYHBLXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O4/c1-2-13(28-19(31)12-32-15-7-8-16(22)17(23)10-15)4-3-5-18(30)29-14-6-9-20(27-11-14)33-21(24,25)26/h2,6-11,13H,1,3-5,12H2,(H,28,31)(H,29,30).

What are the key properties of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide?

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide has a molecular weight of 489.85 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide is sourced from PubChem (CID 170084279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).