3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C27H36F3N7O5 — CID 175889537

About 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 175889537) has the molecular formula C27H36F3N7O5 and a molecular weight of 595.62 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 175889537
• Molecular Formula: C27H36F3N7O5
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.27
• IUPAC Name: 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN(C4CN(C5CCNCC5)C4)CC3)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H35N7O3.C2HF3O2/c1-28-23-19(3-2-4-20(23)32(25(28)35)21-5-6-22(33)27-24(21)34)30-13-11-29(12-14-30)18-15-31(16-18)17-7-9-26-10-8-17;3-2(4,5)1(6)7/h2-4,17-18,21,26H,5-16H2,1H3,(H,27,33,34);(H,6,7)
• InChIKey: AVNAQZGWIUEDMK-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 132.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 175889537) is 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN(C4CN(C5CCNCC5)C4)CC3)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is AVNAQZGWIUEDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3.C2HF3O2/c1-28-23-19(3-2-4-20(23)32(25(28)35)21-5-6-22(33)27-24(21)34)30-13-11-29(12-14-30)18-15-31(16-18)17-7-9-26-10-8-17;3-2(4,5)1(6)7/h2-4,17-18,21,26H,5-16H2,1H3,(H,27,33,34);(H,6,7).

What are the key properties of 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 595.62 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175889537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).