3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H21F3N4O3 — CID 177241101

About 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241101) has the molecular formula C29H21F3N4O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177241101
• Molecular Formula: C29H21F3N4O3
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.16
• IUPAC Name: 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4C(F)(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H21F3N4O3/c30-29(31,32)36-25(18-9-5-2-6-10-18)24(17-7-3-1-4-8-17)34-26(36)19-11-12-21-20(15-19)16-35(28(21)39)22-13-14-23(37)33-27(22)38/h1-12,15,22H,13-14,16H2,(H,33,37,38)
• InChIKey: XTXRRCSYOGCQGJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241101) is 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4C(F)(F)F)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XTXRRCSYOGCQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O3/c30-29(31,32)36-25(18-9-5-2-6-10-18)24(17-7-3-1-4-8-17)34-26(36)19-11-12-21-20(15-19)16-35(28(21)39)22-13-14-23(37)33-27(22)38/h1-12,15,22H,13-14,16H2,(H,33,37,38).

What are the key properties of 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 530.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).