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

C24H16F4N2O4 — CID 51457822

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

(3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51457822) has the molecular formula C24H16F4N2O4 and a molecular weight of 472.39 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51457822
• Molecular Formula: C24H16F4N2O4
• Molecular Weight: 472.39 g/mol
• Exact Mass: 472.10
• IUPAC Name: (3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(OC(F)(F)F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C24H16F4N2O4/c25-15-8-10-16(11-9-15)29-22(31)19-20(14-6-12-18(13-7-14)33-24(26,27)28)30(34-21(19)23(29)32)17-4-2-1-3-5-17/h1-13,19-21H/t19-,20-,21-/m1/s1
• InChIKey: HRROAIDPKJDDAX-NJDAHSKKSA-N
• XLogP: 4.78
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.39
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51457822) is (3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3ccc(OC(F)(F)F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1.

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

The InChIKey is HRROAIDPKJDDAX-NJDAHSKKSA-N. The full InChI is InChI=1S/C24H16F4N2O4/c25-15-8-10-16(11-9-15)29-22(31)19-20(14-6-12-18(13-7-14)33-24(26,27)28)30(34-21(19)23(29)32)17-4-2-1-3-5-17/h1-13,19-21H/t19-,20-,21-/m1/s1.

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

(3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 472.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51457822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).