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

C24H15Cl2F3N2O3 — CID 6584687

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

(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6584687) has the molecular formula C24H15Cl2F3N2O3 and a molecular weight of 507.30 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6584687
• Molecular Formula: C24H15Cl2F3N2O3
• Molecular Weight: 507.30 g/mol
• Exact Mass: 506.04
• IUPAC Name: (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-2-phenyl-5-[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](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H15Cl2F3N2O3/c25-14-9-10-17(18(26)12-14)20-19-21(34-31(20)15-6-2-1-3-7-15)23(33)30(22(19)32)16-8-4-5-13(11-16)24(27,28)29/h1-12,19-21H/t19-,20+,21+/m0/s1
• InChIKey: DZRIKHROLQXSLL-PWRODBHTSA-N
• XLogP: 6.06
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.30
LogP ≤ 5	6.06
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,3aS,6aR)-3-(2,4-dichlorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6584687) is (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-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 (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-2-phenyl-5-[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](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is DZRIKHROLQXSLL-PWRODBHTSA-N. The full InChI is InChI=1S/C24H15Cl2F3N2O3/c25-14-9-10-17(18(26)12-14)20-19-21(34-31(20)15-6-2-1-3-7-15)23(33)30(22(19)32)16-8-4-5-13(11-16)24(27,28)29/h1-12,19-21H/t19-,20+,21+/m0/s1.

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

(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-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 507.30 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-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 6584687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).