2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione

C28H19F3N4O4 — CID 67487141

About 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione

2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione (PubChem CID 67487141) has the molecular formula C28H19F3N4O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione
• PubChem CID: 67487141
• Molecular Formula: C28H19F3N4O4
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.14
• IUPAC Name: 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCCn1nc(N2C(=O)c3ccccc3C2=O)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C28H19F3N4O4/c29-28(30,31)16-11-12-22-21(15-16)23(35-26(38)19-9-3-4-10-20(19)27(35)39)32-34(22)14-6-5-13-33-24(36)17-7-1-2-8-18(17)25(33)37/h1-4,7-12,15H,5-6,13-14H2
• InChIKey: RZXITPOXORHQQX-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 92.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
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 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione (CID 67487141) is 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCn1nc(N2C(=O)c3ccccc3C2=O)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione?

The InChIKey is RZXITPOXORHQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O4/c29-28(30,31)16-11-12-22-21(15-16)23(35-26(38)19-9-3-4-10-20(19)27(35)39)32-34(22)14-6-5-13-33-24(36)17-7-1-2-8-18(17)25(33)37/h1-4,7-12,15H,5-6,13-14H2.

What are the key properties of 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione?

2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 532.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 67487141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).