2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C29H20F3N3O3 — CID 4315294

About 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4315294) has the molecular formula C29H20F3N3O3 and a molecular weight of 515.49 g/mol. Its IUPAC name is 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 4315294
• Molecular Formula: C29H20F3N3O3
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1C2ON(c3ccccc3)C(c3cccnc3)C2(c2ccccc2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H20F3N3O3/c30-29(31,32)21-12-7-15-23(17-21)34-26(36)25-28(27(34)37,20-10-3-1-4-11-20)24(19-9-8-16-33-18-19)35(38-25)22-13-5-2-6-14-22/h1-18,24-25H
• InChIKey: GZIOIDMOOVVRTL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
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 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4315294) is 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3cccnc3)C2(c2ccccc2)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is GZIOIDMOOVVRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N3O3/c30-29(31,32)21-12-7-15-23(17-21)34-26(36)25-28(27(34)37,20-10-3-1-4-11-20)24(19-9-8-16-33-18-19)35(38-25)22-13-5-2-6-14-22/h1-18,24-25H.

What are the key properties of 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 515.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4315294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).