N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride

C26H43ClF3N3O6 — CID 68622903

About N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride

N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (PubChem CID 68622903) has the molecular formula C26H43ClF3N3O6 and a molecular weight of 586.09 g/mol. Its IUPAC name is N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
• PubChem CID: 68622903
• Molecular Formula: C26H43ClF3N3O6
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
• SMILES: COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNC(=O)C(C)(OC)C(F)(F)F)C(C)C.Cl
• InChI: InChI=1S/C26H42F3N3O6.ClH/c1-17(2)18(14-20(30)21(33)16-32-24(35)25(3,37-5)26(27,28)29)15-31-23(34)19-10-6-7-11-22(19)38-13-9-8-12-36-4;/h6-7,10-11,17-18,20-21,33H,8-9,12-16,30H2,1-5H3,(H,31,34)(H,32,35);1H
• InChIKey: MSNPUJLCOVPOQC-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The IUPAC name of N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (CID 68622903) is N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

What is the SMILES notation for N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The canonical SMILES for N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride is COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNC(=O)C(C)(OC)C(F)(F)F)C(C)C.Cl.

What is the InChIKey of N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The InChIKey is MSNPUJLCOVPOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F3N3O6.ClH/c1-17(2)18(14-20(30)21(33)16-32-24(35)25(3,37-5)26(27,28)29)15-31-23(34)19-10-6-7-11-22(19)38-13-9-8-12-36-4;/h6-7,10-11,17-18,20-21,33H,8-9,12-16,30H2,1-5H3,(H,31,34)(H,32,35);1H.

What are the key properties of N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride has a molecular weight of 586.09 g/mol, XLogP of 3.08, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride is sourced from PubChem (CID 68622903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).