4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide

C29H26F4N4O5 — CID 91013218

About 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide

4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide (PubChem CID 91013218) has the molecular formula C29H26F4N4O5 and a molecular weight of 586.54 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
• PubChem CID: 91013218
• Molecular Formula: C29H26F4N4O5
• Molecular Weight: 586.54 g/mol
• Exact Mass: 586.18
• IUPAC Name: 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
• SMILES: O=C(CC(O)CNC(=O)c1ccc(C#Cc2ccc(NC(=O)CNCc3ccc(F)cc3C(F)(F)F)cc2)cc1)NO
• InChI: InChI=1S/C29H26F4N4O5/c30-22-10-9-21(25(13-22)29(31,32)33)15-34-17-27(40)36-23-11-5-19(6-12-23)2-1-18-3-7-20(8-4-18)28(41)35-16-24(38)14-26(39)37-42/h3-13,24,34,38,42H,14-17H2,(H,35,41)(H,36,40)(H,37,39)
• InChIKey: AEDZNKWNDGUSBX-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide?

The IUPAC name of 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide (CID 91013218) is 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide.

What is the SMILES notation for 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide?

The canonical SMILES for 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide is O=C(CC(O)CNC(=O)c1ccc(C#Cc2ccc(NC(=O)CNCc3ccc(F)cc3C(F)(F)F)cc2)cc1)NO.

What is the InChIKey of 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide?

The InChIKey is AEDZNKWNDGUSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O5/c30-22-10-9-21(25(13-22)29(31,32)33)15-34-17-27(40)36-23-11-5-19(6-12-23)2-1-18-3-7-20(8-4-18)28(41)35-16-24(38)14-26(39)37-42/h3-13,24,34,38,42H,14-17H2,(H,35,41)(H,36,40)(H,37,39).

What are the key properties of 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide?

4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide has a molecular weight of 586.54 g/mol, XLogP of 2.96, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]ethynyl]-N-[2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide is sourced from PubChem (CID 91013218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).