4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile

C33H28F4N8O — CID 137407138

About 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile

4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 137407138) has the molecular formula C33H28F4N8O and a molecular weight of 628.63 g/mol. Its IUPAC name is 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile
• PubChem CID: 137407138
• Molecular Formula: C33H28F4N8O
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.23
• IUPAC Name: 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile
• SMILES: N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1
• InChI: InChI=1S/C33H28F4N8O/c34-27-8-11-29(30(35)17-27)32(46,21-45-22-40-41-42-45)33(36,37)31-12-7-26(19-39-31)25-5-1-24(2-6-25)20-43-13-15-44(16-14-43)28-9-3-23(18-38)4-10-28/h1-12,17,19,22,46H,13-16,20-21H2
• InChIKey: NHWOHTWPXOIFMD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile (CID 137407138) is 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile?

The InChIKey is NHWOHTWPXOIFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N8O/c34-27-8-11-29(30(35)17-27)32(46,21-45-22-40-41-42-45)33(36,37)31-12-7-26(19-39-31)25-5-1-24(2-6-25)20-43-13-15-44(16-14-43)28-9-3-23(18-38)4-10-28/h1-12,17,19,22,46H,13-16,20-21H2.

What are the key properties of 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile?

4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 628.63 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 137407138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).