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

C₂₂H₁₇F₄N₅O₂ — CID 171759067

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

4-[[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]oxy]benzonitrile (PubChem CID 171759067) has the molecular formula C₂₂H₁₇F₄N₅O₂ and a molecular weight of 459.40 g/mol. Its IUPAC name is 4-[[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]oxy]benzonitrile
• PubChem CID: 171759067
• Molecular Formula: C₂₂H₁₇F₄N₅O₂
• Molecular Weight: 459.40 g/mol
• Exact Mass: 459.13
• IUPAC Name: 4-[[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]oxy]benzonitrile
• SMILES: N#Cc1ccc(OC23CC(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1
• InChI: InChI=1S/C22H17F4N5O2/c23-15-3-6-17(18(24)7-15)21(32,12-31-13-28-29-30-31)22(25,26)19-9-20(10-19,11-19)33-16-4-1-14(8-27)2-5-16/h1-7,13,32H,9-12H2/t19?,20?,21-/m0/s1
• InChIKey: CICKWPOJBVGZKY-CBNMVNINSA-N
• XLogP: 3.35
• TPSA: 96.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.40
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]oxy]benzonitrile (CID 171759067) is 4-[[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]oxy]benzonitrile.

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

The canonical SMILES for 4-[[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]oxy]benzonitrile is N#Cc1ccc(OC23CC(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1.

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

The InChIKey is CICKWPOJBVGZKY-CBNMVNINSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c23-15-3-6-17(18(24)7-15)21(32,12-31-13-28-29-30-31)22(25,26)19-9-20(10-19,11-19)33-16-4-1-14(8-27)2-5-16/h1-7,13,32H,9-12H2/t19?,20?,21-/m0/s1.

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

4-[[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]oxy]benzonitrile has a molecular weight of 459.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]oxy]benzonitrile is sourced from PubChem (CID 171759067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171759067 — identifiers, structure, computed properties (public domain)

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