N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid

C27H30Cl2F3N5O2 — CID 172697798

About N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid

N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 172697798) has the molecular formula C27H30Cl2F3N5O2 and a molecular weight of 584.47 g/mol. Its IUPAC name is N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 172697798
• Molecular Formula: C27H30Cl2F3N5O2
• Molecular Weight: 584.47 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3NC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29Cl2N5.C2HF3O2/c26-19-10-11-21(27)18(16-19)17-31-12-14-32(15-13-31)25-24(28-20-6-2-1-3-7-20)29-22-8-4-5-9-23(22)30-25;3-2(4,5)1(6)7/h4-5,8-11,16,20H,1-3,6-7,12-15,17H2,(H,28,29);(H,6,7)
• InChIKey: COBZPRAQAOVELO-UHFFFAOYSA-N
• XLogP: 6.64
• 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	584.47
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid (CID 172697798) is N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid is Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3NC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is COBZPRAQAOVELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5.C2HF3O2/c26-19-10-11-21(27)18(16-19)17-31-12-14-32(15-13-31)25-24(28-20-6-2-1-3-7-20)29-22-8-4-5-9-23(22)30-25;3-2(4,5)1(6)7/h4-5,8-11,16,20H,1-3,6-7,12-15,17H2,(H,28,29);(H,6,7).

What are the key properties of N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 584.47 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172697798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).