2-[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 171759300

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

2-[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 171759300) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 g/mol. Its IUPAC name is 2-[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: 2-[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: 171759300
• Molecular Formula: C24H21F4N5O2
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.16
• IUPAC Name: 2-[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: CC(C#N)Oc1ccc(C23CC(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1
• InChI: InChI=1S/C24H21F4N5O2/c1-15(9-29)35-18-5-2-16(3-6-18)21-10-22(11-21,12-21)24(27,28)23(34,13-33-14-30-31-32-33)19-7-4-17(25)8-20(19)26/h2-8,14-15,34H,10-13H2,1H3
• InChIKey: ZBOULIJQOIURTO-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 96.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• 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

Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[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 171759300) is 2-[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 2-[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 2-[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 CC(C#N)Oc1ccc(C23CC(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1.

What is the InChIKey of 2-[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 ZBOULIJQOIURTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c1-15(9-29)35-18-5-2-16(3-6-18)21-10-22(11-21,12-21)24(27,28)23(34,13-33-14-30-31-32-33)19-7-4-17(25)8-20(19)26/h2-8,14-15,34H,10-13H2,1H3.

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

2-[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, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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 171759300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).