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

C26H28F4N4O3 — CID 171759870

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

4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol (PubChem CID 171759870) has the molecular formula C26H28F4N4O3 and a molecular weight of 520.53 g/mol. Its IUPAC name is 4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol
• PubChem CID: 171759870
• Molecular Formula: C26H28F4N4O3
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.21
• IUPAC Name: 4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCOc1ccc(C23CC(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1
• InChI: InChI=1S/C26H28F4N4O3/c1-22(2,35)9-10-37-19-6-3-17(4-7-19)23-12-24(13-23,14-23)26(29,30)25(36,15-34-16-31-32-33-34)20-8-5-18(27)11-21(20)28/h3-8,11,16,35-36H,9-10,12-15H2,1-2H3/t23?,24?,25-/m0/s1
• InChIKey: FGSYUFZDNCHQHA-STEQJIOHSA-N
• XLogP: 4.14
• TPSA: 93.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol (CID 171759870) is 4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol.

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

The canonical SMILES for 4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol is CC(C)(O)CCOc1ccc(C23CC(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1.

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

The InChIKey is FGSYUFZDNCHQHA-STEQJIOHSA-N. The full InChI is InChI=1S/C26H28F4N4O3/c1-22(2,35)9-10-37-19-6-3-17(4-7-19)23-12-24(13-23,14-23)26(29,30)25(36,15-34-16-31-32-33-34)20-8-5-18(27)11-21(20)28/h3-8,11,16,35-36H,9-10,12-15H2,1-2H3/t23?,24?,25-/m0/s1.

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

4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol has a molecular weight of 520.53 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 171759870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).