2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C23H26F4N4O2 — CID 170720211

About 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720211) has the molecular formula C23H26F4N4O2 and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720211
• Molecular Formula: C23H26F4N4O2
• Molecular Weight: 466.48 g/mol
• Exact Mass: 466.20
• IUPAC Name: 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1nc(N2CCC3(CC3)C2)oc1CC(F)(F)F
• InChI: InChI=1S/C23H26F4N4O2/c24-16-12-15(4-5-17(16)30-9-2-1-3-10-30)28-20(32)19-18(13-23(25,26)27)33-21(29-19)31-11-8-22(14-31)6-7-22/h4-5,12H,1-3,6-11,13-14H2,(H,28,32)
• InChIKey: PWLGYQKIGVNOQH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720211) is 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1nc(N2CCC3(CC3)C2)oc1CC(F)(F)F.

What is the InChIKey of 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is PWLGYQKIGVNOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O2/c24-16-12-15(4-5-17(16)30-9-2-1-3-10-30)28-20(32)19-18(13-23(25,26)27)33-21(29-19)31-11-8-22(14-31)6-7-22/h4-5,12H,1-3,6-11,13-14H2,(H,28,32).

What are the key properties of 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 466.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).