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

C33H26F4N8O2 — CID 137407203

About 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]-3-oxopiperazin-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]-3-oxopiperazin-1-yl]benzonitrile (PubChem CID 137407203) has the molecular formula C33H26F4N8O2 and a molecular weight of 642.62 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]-3-oxopiperazin-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]-3-oxopiperazin-1-yl]benzonitrile
• PubChem CID: 137407203
• Molecular Formula: C33H26F4N8O2
• Molecular Weight: 642.62 g/mol
• Exact Mass: 642.21
• IUPAC Name: 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]-3-oxopiperazin-1-yl]benzonitrile
• SMILES: N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)C(=O)C2)cc1
• InChI: InChI=1S/C33H26F4N8O2/c34-26-8-11-28(29(35)15-26)32(47,20-45-21-40-41-42-45)33(36,37)30-12-7-25(17-39-30)24-5-1-23(2-6-24)18-44-14-13-43(19-31(44)46)27-9-3-22(16-38)4-10-27/h1-12,15,17,21,47H,13-14,18-20H2
• InChIKey: BMHLFVYCWTTXCZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 124.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	4.41
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]-3-oxopiperazin-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]-3-oxopiperazin-1-yl]benzonitrile (CID 137407203) is 4-[4-[[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]-3-oxopiperazin-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]-3-oxopiperazin-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]-3-oxopiperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)C(=O)C2)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]-3-oxopiperazin-1-yl]benzonitrile?

The InChIKey is BMHLFVYCWTTXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F4N8O2/c34-26-8-11-28(29(35)15-26)32(47,20-45-21-40-41-42-45)33(36,37)30-12-7-25(17-39-30)24-5-1-23(2-6-24)18-44-14-13-43(19-31(44)46)27-9-3-22(16-38)4-10-27/h1-12,15,17,21,47H,13-14,18-20H2.

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]-3-oxopiperazin-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]-3-oxopiperazin-1-yl]benzonitrile has a molecular weight of 642.62 g/mol, XLogP of 4.41, 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]-3-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 137407203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).