3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

C26H23Cl2F3N6O3 — CID 127024146

About 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127024146) has the molecular formula C26H23Cl2F3N6O3 and a molecular weight of 595.41 g/mol. Its IUPAC name is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 127024146
• Molecular Formula: C26H23Cl2F3N6O3
• Molecular Weight: 595.41 g/mol
• Exact Mass: 594.12
• IUPAC Name: 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc2nc(NC3CC(=O)C3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H22Cl2N6O.C2HF3O2/c25-17-2-3-20(26)16(10-17)14-31-5-7-32(8-6-31)24-23(28-18-11-19(33)12-18)29-21-4-1-15(13-27)9-22(21)30-24;3-2(4,5)1(6)7/h1-4,9-10,18H,5-8,11-12,14H2,(H,28,29);(H,6,7)
• InChIKey: MBGPCMYFXWWVNI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.41
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 127024146) is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2nc(NC3CC(=O)C3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is MBGPCMYFXWWVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O.C2HF3O2/c25-17-2-3-20(26)16(10-17)14-31-5-7-32(8-6-31)24-23(28-18-11-19(33)12-18)29-21-4-1-15(13-27)9-22(21)30-24;3-2(4,5)1(6)7/h1-4,9-10,18H,5-8,11-12,14H2,(H,28,29);(H,6,7).

What are the key properties of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 595.41 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).