[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H27F4N5O — CID 169104425

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104425) has the molecular formula C25H27F4N5O and a molecular weight of 489.52 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104425
• Molecular Formula: C25H27F4N5O
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.22
• IUPAC Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CC(c3ccc(C(F)(F)F)cc3F)C2)C1
• InChI: InChI=1S/C25H27F4N5O/c26-19-5-17(25(27,28)29)3-4-18(19)15-6-23(7-15)10-33(11-23)22(35)34-12-24(13-34)8-16(9-24)21-30-20(31-32-21)14-1-2-14/h3-5,14-16H,1-2,6-13H2,(H,30,31,32)
• InChIKey: UTUBMGHYKSIJQF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104425) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1)N1CC2(CC(c3ccc(C(F)(F)F)cc3F)C2)C1.

What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is UTUBMGHYKSIJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O/c26-19-5-17(25(27,28)29)3-4-18(19)15-6-23(7-15)10-33(11-23)22(35)34-12-24(13-34)8-16(9-24)21-30-20(31-32-21)14-1-2-14/h3-5,14-16H,1-2,6-13H2,(H,30,31,32).

What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 489.52 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).