1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol

C34H34F4N8O2 — CID 137407119

About 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol

1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol (PubChem CID 137407119) has the molecular formula C34H34F4N8O2 and a molecular weight of 662.69 g/mol. Its IUPAC name is 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol
• PubChem CID: 137407119
• Molecular Formula: C34H34F4N8O2
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.27
• IUPAC Name: 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol
• SMILES: CC(C)C(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1
• InChI: InChI=1S/C34H34F4N8O2/c1-22(2)32(47)30-11-9-27(19-39-30)45-15-13-44(14-16-45)26-7-3-23(4-8-26)24-5-12-31(40-18-24)34(37,38)33(48,20-46-21-41-42-43-46)28-10-6-25(35)17-29(28)36/h3-12,17-19,21-22,32,47-48H,13-16,20H2,1-2H3
• InChIKey: KBBUCTXJFDRZGM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 116.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol?

The IUPAC name of 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol (CID 137407119) is 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol.

What is the SMILES notation for 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol?

The canonical SMILES for 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol is CC(C)C(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1.

What is the InChIKey of 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol?

The InChIKey is KBBUCTXJFDRZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N8O2/c1-22(2)32(47)30-11-9-27(19-39-30)45-15-13-44(14-16-45)26-7-3-23(4-8-26)24-5-12-31(40-18-24)34(37,38)33(48,20-46-21-41-42-43-46)28-10-6-25(35)17-29(28)36/h3-12,17-19,21-22,32,47-48H,13-16,20H2,1-2H3.

What are the key properties of 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol?

1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol has a molecular weight of 662.69 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol is sourced from PubChem (CID 137407119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).