3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol

C26H25F4N3O4 — CID 171759867

About 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol

3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol (PubChem CID 171759867) has the molecular formula C26H25F4N3O4 and a molecular weight of 519.50 g/mol. Its IUPAC name is 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol
• PubChem CID: 171759867
• Molecular Formula: C26H25F4N3O4
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.18
• IUPAC Name: 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol
• SMILES: OC1(COc2ccc(C34CC(C(F)(F)[C@@](O)(Cn5cncn5)c5ccc(F)cc5F)(C3)C4)cc2)COC1
• InChI: InChI=1S/C26H25F4N3O4/c27-18-3-6-20(21(28)7-18)25(35,11-33-16-31-15-32-33)26(29,30)23-8-22(9-23,10-23)17-1-4-19(5-2-17)37-14-24(34)12-36-13-24/h1-7,15-16,34-35H,8-14H2/t22?,23?,25-/m1/s1
• InChIKey: OXGPUHWTBPZSGT-OOEPIQFGSA-N
• XLogP: 3.34
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol?

The IUPAC name of 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol (CID 171759867) is 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol.

What is the SMILES notation for 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol?

The canonical SMILES for 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol is OC1(COc2ccc(C34CC(C(F)(F)[C@@](O)(Cn5cncn5)c5ccc(F)cc5F)(C3)C4)cc2)COC1.

What is the InChIKey of 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol?

The InChIKey is OXGPUHWTBPZSGT-OOEPIQFGSA-N. The full InChI is InChI=1S/C26H25F4N3O4/c27-18-3-6-20(21(28)7-18)25(35,11-33-16-31-15-32-33)26(29,30)23-8-22(9-23,10-23)17-1-4-19(5-2-17)37-14-24(34)12-36-13-24/h1-7,15-16,34-35H,8-14H2/t22?,23?,25-/m1/s1.

What are the key properties of 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol?

3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol has a molecular weight of 519.50 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol is sourced from PubChem (CID 171759867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).