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

C26H24F6N4O3 — CID 171759157

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

1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol (PubChem CID 171759157) has the molecular formula C26H24F6N4O3 and a molecular weight of 554.49 g/mol. Its IUPAC name is 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol
• PubChem CID: 171759157
• Molecular Formula: C26H24F6N4O3
• Molecular Weight: 554.49 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol
• SMILES: OC1(COc2ccc(C34CC(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CC(F)(F)C1
• InChI: InChI=1S/C26H24F6N4O3/c27-17-3-6-19(20(28)7-17)25(38,13-36-15-33-34-35-36)26(31,32)22-8-21(9-22,10-22)16-1-4-18(5-2-16)39-14-23(37)11-24(29,30)12-23/h1-7,15,37-38H,8-14H2/t21?,22?,25-/m0/s1
• InChIKey: ALRPGOHKKAJDLL-OWWUNANSSA-N
• XLogP: 4.14
• TPSA: 93.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol (CID 171759157) is 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol.

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

The canonical SMILES for 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol is OC1(COc2ccc(C34CC(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CC(F)(F)C1.

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

The InChIKey is ALRPGOHKKAJDLL-OWWUNANSSA-N. The full InChI is InChI=1S/C26H24F6N4O3/c27-17-3-6-19(20(28)7-17)25(38,13-36-15-33-34-35-36)26(31,32)22-8-21(9-22,10-22)16-1-4-18(5-2-16)39-14-23(37)11-24(29,30)12-23/h1-7,15,37-38H,8-14H2/t21?,22?,25-/m0/s1.

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

1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol has a molecular weight of 554.49 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol is sourced from PubChem (CID 171759157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).