3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide

C31H35F2N5O5 — CID 155556387

About 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide

3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide (PubChem CID 155556387) has the molecular formula C31H35F2N5O5 and a molecular weight of 595.65 g/mol. Its IUPAC name is 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide
• PubChem CID: 155556387
• Molecular Formula: C31H35F2N5O5
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.26
• IUPAC Name: 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide
• SMILES: CN(Cc1ccc(OCCCOc2ccc(CCC(=O)NO)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C31H35F2N5O5/c1-37(19-31(40,20-38-22-34-21-35-38)28-13-8-25(32)17-29(28)33)18-24-5-11-27(12-6-24)43-16-2-15-42-26-9-3-23(4-10-26)7-14-30(39)36-41/h3-6,8-13,17,21-22,40-41H,2,7,14-16,18-20H2,1H3,(H,36,39)
• InChIKey: DNSPSEJKTZAMAY-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 121.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	3.86
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 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide?

The IUPAC name of 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide (CID 155556387) is 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide.

What is the SMILES notation for 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide?

The canonical SMILES for 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide is CN(Cc1ccc(OCCCOc2ccc(CCC(=O)NO)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide?

The InChIKey is DNSPSEJKTZAMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O5/c1-37(19-31(40,20-38-22-34-21-35-38)28-13-8-25(32)17-29(28)33)18-24-5-11-27(12-6-24)43-16-2-15-42-26-9-3-23(4-10-26)7-14-30(39)36-41/h3-6,8-13,17,21-22,40-41H,2,7,14-16,18-20H2,1H3,(H,36,39).

What are the key properties of 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide?

3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide has a molecular weight of 595.65 g/mol, XLogP of 3.86, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenoxy]propoxy]phenyl]-N-hydroxypropanamide is sourced from PubChem (CID 155556387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).