4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C28H28BrClF3N3O3 — CID 44536862

About 4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536862) has the molecular formula C28H28BrClF3N3O3 and a molecular weight of 626.90 g/mol. Its IUPAC name is 4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536862
• Molecular Formula: C28H28BrClF3N3O3
• Molecular Weight: 626.90 g/mol
• Exact Mass: 625.10
• IUPAC Name: 4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1cccc(CN2CCCN(Cc3cccc(Cl)c3)CC2)c1)c1ccc(Br)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27BrClN3O.C2HF3O2/c27-23-10-8-22(9-11-23)26(32)29-25-7-2-5-21(17-25)19-31-13-3-12-30(14-15-31)18-20-4-1-6-24(28)16-20;3-2(4,5)1(6)7/h1-2,4-11,16-17H,3,12-15,18-19H2,(H,29,32);(H,6,7)
• InChIKey: YEBMLKSSESMBKJ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.90
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44536862) is 4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCCN(Cc3cccc(Cl)c3)CC2)c1)c1ccc(Br)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is YEBMLKSSESMBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O.C2HF3O2/c27-23-10-8-22(9-11-23)26(32)29-25-7-2-5-21(17-25)19-31-13-3-12-30(14-15-31)18-20-4-1-6-24(28)16-20;3-2(4,5)1(6)7/h1-2,4-11,16-17H,3,12-15,18-19H2,(H,29,32);(H,6,7).

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

4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.90 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).