1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone

C17H19F3N6O3 — CID 171631671

About 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone

1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone (PubChem CID 171631671) has the molecular formula C17H19F3N6O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone
• PubChem CID: 171631671
• Molecular Formula: C17H19F3N6O3
• Molecular Weight: 412.37 g/mol
• Exact Mass: 412.15
• IUPAC Name: 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone
• SMILES: COc1nc(C(F)(F)F)ncc1-c1nnc(NCC(=O)N2CCC3(CC2)CC3)o1
• InChI: InChI=1S/C17H19F3N6O3/c1-28-12-10(8-21-14(23-12)17(18,19)20)13-24-25-15(29-13)22-9-11(27)26-6-4-16(2-3-16)5-7-26/h8H,2-7,9H2,1H3,(H,22,25)
• InChIKey: FIKPRUXHHVHWHX-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 106.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.37
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone?

The IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone (CID 171631671) is 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone.

What is the SMILES notation for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone?

The canonical SMILES for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone is COc1nc(C(F)(F)F)ncc1-c1nnc(NCC(=O)N2CCC3(CC2)CC3)o1.

What is the InChIKey of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone?

The InChIKey is FIKPRUXHHVHWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O3/c1-28-12-10(8-21-14(23-12)17(18,19)20)13-24-25-15(29-13)22-9-11(27)26-6-4-16(2-3-16)5-7-26/h8H,2-7,9H2,1H3,(H,22,25).

What are the key properties of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone?

1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone has a molecular weight of 412.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 171631671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).