4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one

C26H23F2N5O4 — CID 176769927

About 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one

4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one (PubChem CID 176769927) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 176769927
• Molecular Formula: C26H23F2N5O4
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.17
• IUPAC Name: 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
• SMILES: O=c1n(Cc2c(F)cccc2F)cnn1-c1ccc(Oc2ccnc(N3CCOC4(COC4)C3)c2)cc1
• InChI: InChI=1S/C26H23F2N5O4/c27-22-2-1-3-23(28)21(22)13-32-17-30-33(25(32)34)18-4-6-19(7-5-18)37-20-8-9-29-24(12-20)31-10-11-36-26(14-31)15-35-16-26/h1-9,12,17H,10-11,13-16H2
• InChIKey: SKHUKJAOOTWDFC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 83.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one (CID 176769927) is 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one is O=c1n(Cc2c(F)cccc2F)cnn1-c1ccc(Oc2ccnc(N3CCOC4(COC4)C3)c2)cc1.

What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one?

The InChIKey is SKHUKJAOOTWDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4/c27-22-2-1-3-23(28)21(22)13-32-17-30-33(25(32)34)18-4-6-19(7-5-18)37-20-8-9-29-24(12-20)31-10-11-36-26(14-31)15-35-16-26/h1-9,12,17H,10-11,13-16H2.

What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one?

4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one has a molecular weight of 507.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 176769927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).