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

C24H16ClF3N2O3 — CID 98361627

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

(3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98361627) has the molecular formula C24H16ClF3N2O3 and a molecular weight of 472.85 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98361627
• Molecular Formula: C24H16ClF3N2O3
• Molecular Weight: 472.85 g/mol
• Exact Mass: 472.08
• IUPAC Name: (3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccc(C(F)(F)F)c2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H16ClF3N2O3/c25-16-9-11-17(12-10-16)29-22(31)19-20(14-5-4-6-15(13-14)24(26,27)28)30(33-21(19)23(29)32)18-7-2-1-3-8-18/h1-13,19-21H/t19-,20+,21+/m1/s1
• InChIKey: IDXWPVHIESARKE-HKBOAZHASA-N
• XLogP: 5.41
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.85
LogP ≤ 5	5.41
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 (3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98361627) is (3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccc(C(F)(F)F)c2)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is IDXWPVHIESARKE-HKBOAZHASA-N. The full InChI is InChI=1S/C24H16ClF3N2O3/c25-16-9-11-17(12-10-16)29-22(31)19-20(14-5-4-6-15(13-14)24(26,27)28)30(33-21(19)23(29)32)18-7-2-1-3-8-18/h1-13,19-21H/t19-,20+,21+/m1/s1.

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

(3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 472.85 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-5-(4-chlorophenyl)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98361627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).