3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H16F4N2O3 — CID 3794702

About 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3794702) has the molecular formula C24H16F4N2O3 and a molecular weight of 456.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3794702
• Molecular Formula: C24H16F4N2O3
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.11
• IUPAC Name: 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1C2ON(c3ccccc3)C(c3ccc(F)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H16F4N2O3/c25-16-11-9-14(10-12-16)20-19-21(33-30(20)17-6-2-1-3-7-17)23(32)29(22(19)31)18-8-4-5-15(13-18)24(26,27)28/h1-13,19-21H
• InChIKey: OJZQFGFBAHCNDF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.40
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3794702) is 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3ccc(F)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is OJZQFGFBAHCNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N2O3/c25-16-11-9-14(10-12-16)20-19-21(33-30(20)17-6-2-1-3-7-17)23(32)29(22(19)31)18-8-4-5-15(13-18)24(26,27)28/h1-13,19-21H.

What are the key properties of 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 456.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3794702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).