3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid

C28H27ClF3N5O2 — CID 127024389

About 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid

3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127024389) has the molecular formula C28H27ClF3N5O2 and a molecular weight of 558.00 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 127024389
• Molecular Formula: C28H27ClF3N5O2
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26ClN5.C2HF3O2/c1-19-9-11-22(12-10-19)28-25-26(30-24-8-3-2-7-23(24)29-25)32-15-13-31(14-16-32)18-20-5-4-6-21(27)17-20;3-2(4,5)1(6)7/h2-12,17H,13-16,18H2,1H3,(H,28,29);(H,6,7)
• InChIKey: FNJNJTMPLHJVDE-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid (CID 127024389) is 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is FNJNJTMPLHJVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5.C2HF3O2/c1-19-9-11-22(12-10-19)28-25-26(30-24-8-3-2-7-23(24)29-25)32-15-13-31(14-16-32)18-20-5-4-6-21(27)17-20;3-2(4,5)1(6)7/h2-12,17H,13-16,18H2,1H3,(H,28,29);(H,6,7).

What are the key properties of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 558.00 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).