3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile

C26H27F2N9O — CID 86296720

About 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile

3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 86296720) has the molecular formula C26H27F2N9O and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile
• PubChem CID: 86296720
• Molecular Formula: C26H27F2N9O
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.23
• IUPAC Name: 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile
• SMILES: N#Cc1cccc(Cn2cc(CN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)c1
• InChI: InChI=1S/C26H27F2N9O/c27-22-4-5-24(25(28)11-22)26(38,17-37-19-30-18-31-37)16-35-8-6-34(7-9-35)14-23-15-36(33-32-23)13-21-3-1-2-20(10-21)12-29/h1-5,10-11,15,18-19,38H,6-9,13-14,16-17H2
• InChIKey: ZJEFALHCRKIFOZ-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 111.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile?

The IUPAC name of 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile (CID 86296720) is 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(CN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)c1.

What is the InChIKey of 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile?

The InChIKey is ZJEFALHCRKIFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N9O/c27-22-4-5-24(25(28)11-22)26(38,17-37-19-30-18-31-37)16-35-8-6-34(7-9-35)14-23-15-36(33-32-23)13-21-3-1-2-20(10-21)12-29/h1-5,10-11,15,18-19,38H,6-9,13-14,16-17H2.

What are the key properties of 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile?

3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 519.56 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 86296720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).