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

C32H25F5N8O — CID 137407180

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

4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 137407180) has the molecular formula C32H25F5N8O and a molecular weight of 632.60 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]piperazin-1-yl]-2-fluorobenzonitrile.

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]piperazin-1-yl]-2-fluorobenzonitrile
• PubChem CID: 137407180
• Molecular Formula: C32H25F5N8O
• Molecular Weight: 632.60 g/mol
• Exact Mass: 632.21
• IUPAC Name: 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1F
• InChI: InChI=1S/C32H25F5N8O/c33-24-5-9-27(29(35)15-24)31(46,19-45-20-40-41-42-45)32(36,37)30-10-4-23(18-39-30)21-1-6-25(7-2-21)43-11-13-44(14-12-43)26-8-3-22(17-38)28(34)16-26/h1-10,15-16,18,20,46H,11-14,19H2
• InChIKey: YTAFWBOGMBEQFX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.60
LogP ≤ 5	5.03
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]piperazin-1-yl]-2-fluorobenzonitrile?

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]piperazin-1-yl]-2-fluorobenzonitrile (CID 137407180) is 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile.

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]piperazin-1-yl]-2-fluorobenzonitrile?

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]piperazin-1-yl]-2-fluorobenzonitrile is N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1F.

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]piperazin-1-yl]-2-fluorobenzonitrile?

The InChIKey is YTAFWBOGMBEQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F5N8O/c33-24-5-9-27(29(35)15-24)31(46,19-45-20-40-41-42-45)32(36,37)30-10-4-23(18-39-30)21-1-6-25(7-2-21)43-11-13-44(14-12-43)26-8-3-22(17-38)28(34)16-26/h1-10,15-16,18,20,46H,11-14,19H2.

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]piperazin-1-yl]-2-fluorobenzonitrile?

4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 632.60 g/mol, XLogP of 5.03, 8 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]piperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 137407180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).