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

C26H27F4N5O3 — CID 171759881

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

3-[[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]pyrrolidin-3-ol (PubChem CID 171759881) has the molecular formula C26H27F4N5O3 and a molecular weight of 533.53 g/mol. Its IUPAC name is 3-[[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 3-[[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]pyrrolidin-3-ol
• PubChem CID: 171759881
• Molecular Formula: C26H27F4N5O3
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.21
• IUPAC Name: 3-[[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]pyrrolidin-3-ol
• SMILES: OC1(COc2ccc(C34CC(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CCNC1
• InChI: InChI=1S/C26H27F4N5O3/c27-18-3-6-20(21(28)9-18)25(37,14-35-16-32-33-34-35)26(29,30)23-10-22(11-23,12-23)17-1-4-19(5-2-17)38-15-24(36)7-8-31-13-24/h1-6,9,16,31,36-37H,7-8,10-15H2
• InChIKey: BHWGSEUKKKLPFE-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 105.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]pyrrolidin-3-ol (CID 171759881) is 3-[[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]pyrrolidin-3-ol.

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

The canonical SMILES for 3-[[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]pyrrolidin-3-ol is OC1(COc2ccc(C34CC(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CCNC1.

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

The InChIKey is BHWGSEUKKKLPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O3/c27-18-3-6-20(21(28)9-18)25(37,14-35-16-32-33-34-35)26(29,30)23-10-22(11-23,12-23)17-1-4-19(5-2-17)38-15-24(36)7-8-31-13-24/h1-6,9,16,31,36-37H,7-8,10-15H2.

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

3-[[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]pyrrolidin-3-ol has a molecular weight of 533.53 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 171759881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).