N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C33H37F3N4O3 — CID 44529440

About N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529440) has the molecular formula C33H37F3N4O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44529440
• Molecular Formula: C33H37F3N4O3
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.28
• IUPAC Name: N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H36N4O.C2HF3O2/c1-31(2,3)28-11-13-29(14-12-28)33-30(36)27-10-5-9-26(20-27)23-35-16-6-15-34(17-18-35)22-25-8-4-7-24(19-25)21-32;3-2(4,5)1(6)7/h4-5,7-14,19-20H,6,15-18,22-23H2,1-3H3,(H,33,36);(H,6,7)
• InChIKey: OKLLYKGNTOATFH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44529440) is N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is OKLLYKGNTOATFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O.C2HF3O2/c1-31(2,3)28-11-13-29(14-12-28)33-30(36)27-10-5-9-26(20-27)23-35-16-6-15-34(17-18-35)22-25-8-4-7-24(19-25)21-32;3-2(4,5)1(6)7/h4-5,7-14,19-20H,6,15-18,22-23H2,1-3H3,(H,33,36);(H,6,7).

What are the key properties of N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.68 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).