N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid

C23H24BrF3N4O2 — CID 166202149

About N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid

N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 166202149) has the molecular formula C23H24BrF3N4O2 and a molecular weight of 525.37 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 166202149
• Molecular Formula: C23H24BrF3N4O2
• Molecular Weight: 525.37 g/mol
• Exact Mass: 524.10
• IUPAC Name: N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCc2c(cccc2NCc2ncc(-c3ccc(Br)cc3)[nH]2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23BrN4.C2HF3O2/c1-2-26-11-10-18-16(14-26)4-3-5-19(18)23-13-21-24-12-20(25-21)15-6-8-17(22)9-7-15;3-2(4,5)1(6)7/h3-9,12,23H,2,10-11,13-14H2,1H3,(H,24,25);(H,6,7)
• InChIKey: YKMLOXYFCLJWCL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 81.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.37
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid (CID 166202149) is N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid is CCN1CCc2c(cccc2NCc2ncc(-c3ccc(Br)cc3)[nH]2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid?

The InChIKey is YKMLOXYFCLJWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4.C2HF3O2/c1-2-26-11-10-18-16(14-26)4-3-5-19(18)23-13-21-24-12-20(25-21)15-6-8-17(22)9-7-15;3-2(4,5)1(6)7/h3-9,12,23H,2,10-11,13-14H2,1H3,(H,24,25);(H,6,7).

What are the key properties of N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid?

N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 525.37 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166202149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).