[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H27F4N5O3 — CID 170565848

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 170565848) has the molecular formula C25H27F4N5O3 and a molecular weight of 521.52 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 170565848
• Molecular Formula: C25H27F4N5O3
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.21
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC2(CC(Oc3ccc(OC(F)(F)F)cc3F)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
• InChI: InChI=1S/C25H27F4N5O3/c26-19-5-17(37-25(27,28)29)3-4-20(19)36-18-8-24(9-18)12-33(13-24)22(35)32-10-23(11-32)6-16(7-23)34-14-30-21(31-34)15-1-2-15/h3-5,14-16,18H,1-2,6-13H2
• InChIKey: ULDYAALTFUTJAU-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 72.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 170565848) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone.

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

The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Oc3ccc(OC(F)(F)F)cc3F)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.

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

The InChIKey is ULDYAALTFUTJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O3/c26-19-5-17(37-25(27,28)29)3-4-20(19)36-18-8-24(9-18)12-33(13-24)22(35)32-10-23(11-32)6-16(7-23)34-14-30-21(31-34)15-1-2-15/h3-5,14-16,18H,1-2,6-13H2.

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 521.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 170565848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).