2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide

C21H21ClF4N4O4 — CID 169019072

About 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide (PubChem CID 169019072) has the molecular formula C21H21ClF4N4O4 and a molecular weight of 504.87 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide
• PubChem CID: 169019072
• Molecular Formula: C21H21ClF4N4O4
• Molecular Weight: 504.87 g/mol
• Exact Mass: 504.12
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC1CC2(C1)CN(c1nnc(C3CC(OC(F)(F)F)C3)o1)C2
• InChI: InChI=1S/C21H21ClF4N4O4/c22-15-2-1-13(5-16(15)23)32-8-17(31)27-12-6-20(7-12)9-30(10-20)19-29-28-18(33-19)11-3-14(4-11)34-21(24,25)26/h1-2,5,11-12,14H,3-4,6-10H2,(H,27,31)
• InChIKey: XAFVMMRLBHDJJQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.87
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide (CID 169019072) is 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC1CC2(C1)CN(c1nnc(C3CC(OC(F)(F)F)C3)o1)C2.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide?

The InChIKey is XAFVMMRLBHDJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N4O4/c22-15-2-1-13(5-16(15)23)32-8-17(31)27-12-6-20(7-12)9-30(10-20)19-29-28-18(33-19)11-3-14(4-11)34-21(24,25)26/h1-2,5,11-12,14H,3-4,6-10H2,(H,27,31).

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide has a molecular weight of 504.87 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide is sourced from PubChem (CID 169019072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).