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

C26H39F6N3O6 — CID 87519412

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

N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 87519412) has the molecular formula C26H39F6N3O6 and a molecular weight of 603.60 g/mol. Its IUPAC name is N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
• PubChem CID: 87519412
• Molecular Formula: C26H39F6N3O6
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.27
• IUPAC Name: N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
• SMILES: COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNC(=O)C(OC)(C(F)(F)F)C(F)(F)F)C(C)C
• InChI: InChI=1S/C26H39F6N3O6/c1-16(2)17(14-34-22(37)18-9-5-6-10-21(18)41-12-8-7-11-39-3)13-19(33)20(36)15-35-23(38)24(40-4,25(27,28)29)26(30,31)32/h5-6,9-10,16-17,19-20,36H,7-8,11-15,33H2,1-4H3,(H,34,37)(H,35,38)
• InChIKey: WHISGDSAKLKGOI-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	3.20
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-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide?

The IUPAC name of N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide (CID 87519412) is N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide.

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

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

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

The InChIKey is WHISGDSAKLKGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F6N3O6/c1-16(2)17(14-34-22(37)18-9-5-6-10-21(18)41-12-8-7-11-39-3)13-19(33)20(36)15-35-23(38)24(40-4,25(27,28)29)26(30,31)32/h5-6,9-10,16-17,19-20,36H,7-8,11-15,33H2,1-4H3,(H,34,37)(H,35,38).

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

N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 603.60 g/mol, XLogP of 3.20, 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-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 87519412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).