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

C25H28F3N5O3 — CID 166084145

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[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-[4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084145) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[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-[4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166084145
• Molecular Formula: C25H28F3N5O3
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC2(CC(Oc3ccc(OC(F)(F)F)cc3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
• InChI: InChI=1S/C25H28F3N5O3/c26-25(27,28)36-19-5-3-18(4-6-19)35-20-9-24(10-20)13-32(14-24)22(34)31-11-23(12-31)7-17(8-23)33-15-29-21(30-33)16-1-2-16/h3-6,15-17,20H,1-2,7-14H2
• InChIKey: DPKOUYVRHGPXAY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 72.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.35
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-[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-[4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084145) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[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-[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-[4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Oc3ccc(OC(F)(F)F)cc3)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-[4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is DPKOUYVRHGPXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c26-25(27,28)36-19-5-3-18(4-6-19)35-20-9-24(10-20)13-32(14-24)22(34)31-11-23(12-31)7-17(8-23)33-15-29-21(30-33)16-1-2-16/h3-6,15-17,20H,1-2,7-14H2.

What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[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-[4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 503.53 g/mol, XLogP of 4.35, 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-[4-(trifluoromethoxy)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).