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

C26H26F4N4O5 — CID 171759055

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

3-[2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]oxetan-3-ol (PubChem CID 171759055) has the molecular formula C26H26F4N4O5 and a molecular weight of 550.51 g/mol. Its IUPAC name is 3-[2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]oxetan-3-ol
• PubChem CID: 171759055
• Molecular Formula: C26H26F4N4O5
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.18
• IUPAC Name: 3-[2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]oxetan-3-ol
• SMILES: OC(COc1ccc(C23CC(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1)C1(O)COC1
• InChI: InChI=1S/C26H26F4N4O5/c27-17-3-6-19(20(28)7-17)25(37,12-34-15-31-32-33-34)26(29,30)23-9-22(10-23,11-23)16-1-4-18(5-2-16)39-8-21(35)24(36)13-38-14-24/h1-7,15,21,35-37H,8-14H2
• InChIKey: OHGLBESRQCVWPW-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 122.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]oxetan-3-ol (CID 171759055) is 3-[2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]oxetan-3-ol.

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

The canonical SMILES for 3-[2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]oxetan-3-ol is OC(COc1ccc(C23CC(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1)C1(O)COC1.

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

The InChIKey is OHGLBESRQCVWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O5/c27-17-3-6-19(20(28)7-17)25(37,12-34-15-31-32-33-34)26(29,30)23-9-22(10-23,11-23)16-1-4-18(5-2-16)39-8-21(35)24(36)13-38-14-24/h1-7,15,21,35-37H,8-14H2.

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

3-[2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]oxetan-3-ol has a molecular weight of 550.51 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-1-hydroxyethyl]oxetan-3-ol is sourced from PubChem (CID 171759055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).