3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C28H36F3N5O5 — CID 175726005

About 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 175726005) has the molecular formula C28H36F3N5O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 175726005
• Molecular Formula: C28H36F3N5O5
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.27
• IUPAC Name: 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCC5(CC4)CNC5)CC3)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H35N5O3.C2HF3O2/c1-29-22-14-18(2-3-20(22)31(25(29)34)21-4-5-23(32)28-24(21)33)17-8-12-30(13-9-17)19-6-10-26(11-7-19)15-27-16-26;3-2(4,5)1(6)7/h2-3,14,17,19,21,27H,4-13,15-16H2,1H3,(H,28,32,33);(H,6,7)
• InChIKey: OCKZTKCDSTULAK-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 125.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 175726005) is 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCC5(CC4)CNC5)CC3)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is OCKZTKCDSTULAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3.C2HF3O2/c1-29-22-14-18(2-3-20(22)31(25(29)34)21-4-5-23(32)28-24(21)33)17-8-12-30(13-9-17)19-6-10-26(11-7-19)15-27-16-26;3-2(4,5)1(6)7/h2-3,14,17,19,21,27H,4-13,15-16H2,1H3,(H,28,32,33);(H,6,7).

What are the key properties of 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?

3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 579.62 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(2-azaspiro[3.5]nonan-7-yl)piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175726005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).