4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid

C30H42F3N3O3 — CID 44530050

About 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid

4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530050) has the molecular formula C30H42F3N3O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44530050
• Molecular Formula: C30H42F3N3O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.32
• IUPAC Name: 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H41N3O.C2HF3O2/c1-4-5-6-7-17-30-18-8-19-31(21-20-30)22-24-9-11-26(12-10-24)28(32)29-27-15-13-25(14-16-27)23(2)3;3-2(4,5)1(6)7/h9-16,23H,4-8,17-22H2,1-3H3,(H,29,32);(H,6,7)
• InChIKey: JKZSMDUMZIZNRP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 44530050) is 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid is CCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is JKZSMDUMZIZNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O.C2HF3O2/c1-4-5-6-7-17-30-18-8-19-31(21-20-30)22-24-9-11-26(12-10-24)28(32)29-27-15-13-25(14-16-27)23(2)3;3-2(4,5)1(6)7/h9-16,23H,4-8,17-22H2,1-3H3,(H,29,32);(H,6,7).

What are the key properties of 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid?

4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.68 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).