3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C26H35F3N6O5 — CID 175889814

About 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 175889814) has the molecular formula C26H35F3N6O5 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 175889814
• Molecular Formula: C26H35F3N6O5
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.26
• IUPAC Name: 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: CNC1CCC(N2CCN(c3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34N6O3.C2HF3O2/c1-25-16-3-5-17(6-4-16)28-11-13-29(14-12-28)18-7-8-19-21(15-18)27(2)24(33)30(19)20-9-10-22(31)26-23(20)32;3-2(4,5)1(6)7/h7-8,15-17,20,25H,3-6,9-14H2,1-2H3,(H,26,31,32);(H,6,7)
• InChIKey: VKQFFYMCYYYSBS-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 128.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 175889814) is 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is CNC1CCC(N2CCN(c3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is VKQFFYMCYYYSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3.C2HF3O2/c1-25-16-3-5-17(6-4-16)28-11-13-29(14-12-28)18-7-8-19-21(15-18)27(2)24(33)30(19)20-9-10-22(31)26-23(20)32;3-2(4,5)1(6)7/h7-8,15-17,20,25H,3-6,9-14H2,1-2H3,(H,26,31,32);(H,6,7).

What are the key properties of 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 568.60 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175889814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).