7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid

C22H27F3N4O6 — CID 121439741

About 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid

7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid (PubChem CID 121439741) has the molecular formula C22H27F3N4O6 and a molecular weight of 500.47 g/mol. Its IUPAC name is 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 121439741
• Molecular Formula: C22H27F3N4O6
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.19
• IUPAC Name: 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid
• SMILES: NCCCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N4O4.C2HF3O2/c21-11-4-2-1-3-8-17(25)22-15-7-5-6-13-14(15)12-24(20(13)28)16-9-10-18(26)23-19(16)27;3-2(4,5)1(6)7/h5-7,16H,1-4,8-12,21H2,(H,22,25)(H,23,26,27);(H,6,7)
• InChIKey: UGLVPFRHJGLUKE-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 158.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid (CID 121439741) is 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid is NCCCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid?

The InChIKey is UGLVPFRHJGLUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.C2HF3O2/c21-11-4-2-1-3-8-17(25)22-15-7-5-6-13-14(15)12-24(20(13)28)16-9-10-18(26)23-19(16)27;3-2(4,5)1(6)7/h5-7,16H,1-4,8-12,21H2,(H,22,25)(H,23,26,27);(H,6,7).

What are the key properties of 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid?

7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid has a molecular weight of 500.47 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121439741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).