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

C33H40F3N3O3 — CID 44529446

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

N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44529446) has the molecular formula C33H40F3N3O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44529446
• Molecular Formula: C33H40F3N3O3
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.30
• IUPAC Name: N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CN2CCCN(Cc3cccc(C(=O)Nc4ccc(C(C)(C)C)cc4)c3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H39N3O.C2HF3O2/c1-24-8-5-9-25(20-24)22-33-16-7-17-34(19-18-33)23-26-10-6-11-27(21-26)30(35)32-29-14-12-28(13-15-29)31(2,3)4;3-2(4,5)1(6)7/h5-6,8-15,20-21H,7,16-19,22-23H2,1-4H3,(H,32,35);(H,6,7)
• InChIKey: IYIPWMMOWLIJQR-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44529446) is N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)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-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCCN(Cc3cccc(C(=O)Nc4ccc(C(C)(C)C)cc4)c3)CC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is IYIPWMMOWLIJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O.C2HF3O2/c1-24-8-5-9-25(20-24)22-33-16-7-17-34(19-18-33)23-26-10-6-11-27(21-26)30(35)32-29-14-12-28(13-15-29)31(2,3)4;3-2(4,5)1(6)7/h5-6,8-15,20-21H,7,16-19,22-23H2,1-4H3,(H,32,35);(H,6,7).

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

N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.70 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).