2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C21H23F3N4O4 — CID 170157721

About 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170157721) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• PubChem CID: 170157721
• Molecular Formula: C21H23F3N4O4
• Molecular Weight: 452.43 g/mol
• Exact Mass: 452.17
• IUPAC Name: 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
• SMILES: CC1CN(c2c(F)c(F)c3c(c2F)C(C(=O)C=O)N(C2CCC(=O)NC2=O)C3)CC(C)N1
• InChI: InChI=1S/C21H23F3N4O4/c1-9-5-27(6-10(2)25-9)20-17(23)15-11(16(22)18(20)24)7-28(19(15)13(30)8-29)12-3-4-14(31)26-21(12)32/h8-10,12,19,25H,3-7H2,1-2H3,(H,26,31,32)
• InChIKey: KNTIWKAOUBWFRT-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.43
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170157721) is 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is CC1CN(c2c(F)c(F)c3c(c2F)C(C(=O)C=O)N(C2CCC(=O)NC2=O)C3)CC(C)N1.

What is the InChIKey of 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

The InChIKey is KNTIWKAOUBWFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-9-5-27(6-10(2)25-9)20-17(23)15-11(16(22)18(20)24)7-28(19(15)13(30)8-29)12-3-4-14(31)26-21(12)32/h8-10,12,19,25H,3-7H2,1-2H3,(H,26,31,32).

What are the key properties of 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?

2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 452.43 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170157721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).