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

C24H21F4N5O2 — CID 171759847

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]propanenitrile

3-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]propanenitrile (PubChem CID 171759847) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 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]propanenitrile.

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]propanenitrile
• PubChem CID: 171759847
• Molecular Formula: C24H21F4N5O2
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.16
• 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]propanenitrile
• SMILES: N#CCCOc1ccc(C23CC(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1
• InChI: InChI=1S/C24H21F4N5O2/c25-17-4-7-19(20(26)10-17)23(34,14-33-15-30-31-32-33)24(27,28)22-11-21(12-22,13-22)16-2-5-18(6-3-16)35-9-1-8-29/h2-7,10,15,34H,1,9,11-14H2
• InChIKey: YVDFVIKHVHMNHR-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 96.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]propanenitrile?

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]propanenitrile (CID 171759847) 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]propanenitrile.

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]propanenitrile?

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]propanenitrile is N#CCCOc1ccc(C23CC(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1.

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]propanenitrile?

The InChIKey is YVDFVIKHVHMNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c25-17-4-7-19(20(26)10-17)23(34,14-33-15-30-31-32-33)24(27,28)22-11-21(12-22,13-22)16-2-5-18(6-3-16)35-9-1-8-29/h2-7,10,15,34H,1,9,11-14H2.

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]propanenitrile?

3-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]propanenitrile has a molecular weight of 487.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]propanenitrile is sourced from PubChem (CID 171759847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).