3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C25H33F3N6O5 — CID 175889645

About 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 175889645) has the molecular formula C25H33F3N6O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 175889645
• Molecular Formula: C25H33F3N6O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.25
• IUPAC Name: 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCNCC4)CC3)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H32N6O3.C2HF3O2/c1-26-20-14-17(28-12-10-27(11-13-28)15-16-6-8-24-9-7-16)2-3-18(20)29(23(26)32)19-4-5-21(30)25-22(19)31;3-2(4,5)1(6)7/h2-3,14,16,19,24H,4-13,15H2,1H3,(H,25,30,31);(H,6,7)
• InChIKey: JGWAPMDQAMNJLP-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 128.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	1.07
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-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 175889645) is 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)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-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCNCC4)CC3)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is JGWAPMDQAMNJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3.C2HF3O2/c1-26-20-14-17(28-12-10-27(11-13-28)15-16-6-8-24-9-7-16)2-3-18(20)29(23(26)32)19-4-5-21(30)25-22(19)31;3-2(4,5)1(6)7/h2-3,14,16,19,24H,4-13,15H2,1H3,(H,25,30,31);(H,6,7).

What are the key properties of 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 554.57 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175889645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).