6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide

C28H36F2N6O4 — CID 164613157

About 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide

6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide (PubChem CID 164613157) has the molecular formula C28H36F2N6O4 and a molecular weight of 558.63 g/mol. Its IUPAC name is 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide
• PubChem CID: 164613157
• Molecular Formula: C28H36F2N6O4
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.28
• IUPAC Name: 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide
• SMILES: O=C(CCCCCOc1ccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)NO
• InChI: InChI=1S/C28H36F2N6O4/c29-23-7-10-25(26(30)16-23)28(38,19-36-21-31-20-32-36)18-35-13-11-34(12-14-35)17-22-5-8-24(9-6-22)40-15-3-1-2-4-27(37)33-39/h5-10,16,20-21,38-39H,1-4,11-15,17-19H2,(H,33,37)
• InChIKey: GOOMERVDDUTSBC-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 115.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide?

The IUPAC name of 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide (CID 164613157) is 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide.

What is the SMILES notation for 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide?

The canonical SMILES for 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide is O=C(CCCCCOc1ccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)NO.

What is the InChIKey of 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide?

The InChIKey is GOOMERVDDUTSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O4/c29-23-7-10-25(26(30)16-23)28(38,19-36-21-31-20-32-36)18-35-13-11-34(12-14-35)17-22-5-8-24(9-6-22)40-15-3-1-2-4-27(37)33-39/h5-10,16,20-21,38-39H,1-4,11-15,17-19H2,(H,33,37).

What are the key properties of 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide?

6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide has a molecular weight of 558.63 g/mol, XLogP of 2.71, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]phenoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 164613157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).