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

C24H16BrF3N2O3 — CID 7896930

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

(3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7896930) has the molecular formula C24H16BrF3N2O3 and a molecular weight of 517.30 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7896930
• Molecular Formula: C24H16BrF3N2O3
• Molecular Weight: 517.30 g/mol
• Exact Mass: 516.03
• IUPAC Name: (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H16BrF3N2O3/c25-15-12-10-14(11-13-15)20-19-21(33-30(20)16-6-2-1-3-7-16)23(32)29(22(19)31)18-9-5-4-8-17(18)24(26,27)28/h1-13,19-21H/t19-,20-,21-/m1/s1
• InChIKey: FWUSQWTUKCTQJP-NJDAHSKKSA-N
• XLogP: 5.52
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.30
LogP ≤ 5	5.52
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 (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7896930) is (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1C(F)(F)F.

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

The InChIKey is FWUSQWTUKCTQJP-NJDAHSKKSA-N. The full InChI is InChI=1S/C24H16BrF3N2O3/c25-15-12-10-14(11-13-15)20-19-21(33-30(20)16-6-2-1-3-7-16)23(32)29(22(19)31)18-9-5-4-8-17(18)24(26,27)28/h1-13,19-21H/t19-,20-,21-/m1/s1.

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

(3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 517.30 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7896930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).