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

C24H15ClF4N2O3 — CID 51528955

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

(3S,3aR,6aR)-3-(2-chloro-6-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51528955) has the molecular formula C24H15ClF4N2O3 and a molecular weight of 490.84 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(2-chloro-6-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: (3S,3aR,6aR)-3-(2-chloro-6-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51528955
• Molecular Formula: C24H15ClF4N2O3
• Molecular Weight: 490.84 g/mol
• Exact Mass: 490.07
• IUPAC Name: (3S,3aR,6aR)-3-(2-chloro-6-fluorophenyl)-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](c3c(F)cccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H15ClF4N2O3/c25-16-10-5-11-17(26)18(16)20-19-21(34-31(20)14-7-2-1-3-8-14)23(33)30(22(19)32)15-9-4-6-13(12-15)24(27,28)29/h1-12,19-21H/t19-,20-,21-/m1/s1
• InChIKey: DNMZZPBAOQSDOY-NJDAHSKKSA-N
• XLogP: 5.55
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.84
LogP ≤ 5	5.55
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-(2-chloro-6-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 (3S,3aR,6aR)-3-(2-chloro-6-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51528955) is (3S,3aR,6aR)-3-(2-chloro-6-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 (3S,3aR,6aR)-3-(2-chloro-6-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 (3S,3aR,6aR)-3-(2-chloro-6-fluorophenyl)-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](c3c(F)cccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is DNMZZPBAOQSDOY-NJDAHSKKSA-N. The full InChI is InChI=1S/C24H15ClF4N2O3/c25-16-10-5-11-17(26)18(16)20-19-21(34-31(20)14-7-2-1-3-8-14)23(33)30(22(19)32)15-9-4-6-13(12-15)24(27,28)29/h1-12,19-21H/t19-,20-,21-/m1/s1.

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

(3S,3aR,6aR)-3-(2-chloro-6-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 490.84 g/mol, XLogP of 5.55, 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-(2-chloro-6-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 51528955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).