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

C28H19F3N2O4 — CID 2038621

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

(3S,3aS,6aR)-5-naphthalen-1-yl-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2038621) has the molecular formula C28H19F3N2O4 and a molecular weight of 504.46 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-naphthalen-1-yl-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,3aS,6aR)-5-naphthalen-1-yl-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 2038621
• Molecular Formula: C28H19F3N2O4
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.13
• IUPAC Name: (3S,3aS,6aR)-5-naphthalen-1-yl-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)N1c1cccc2ccccc12
• InChI: InChI=1S/C28H19F3N2O4/c29-28(30,31)36-20-15-13-18(14-16-20)24-23-25(37-33(24)19-9-2-1-3-10-19)27(35)32(26(23)34)22-12-6-8-17-7-4-5-11-21(17)22/h1-16,23-25H/t23-,24+,25+/m0/s1
• InChIKey: YUSDUUYSSWYYRK-ISJGIBHGSA-N
• XLogP: 5.79
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	5.79
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,3aS,6aR)-5-naphthalen-1-yl-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,3aS,6aR)-5-naphthalen-1-yl-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2038621) is (3S,3aS,6aR)-5-naphthalen-1-yl-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,3aS,6aR)-5-naphthalen-1-yl-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,3aS,6aR)-5-naphthalen-1-yl-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)N1c1cccc2ccccc12.

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

The InChIKey is YUSDUUYSSWYYRK-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H19F3N2O4/c29-28(30,31)36-20-15-13-18(14-16-20)24-23-25(37-33(24)19-9-2-1-3-10-19)27(35)32(26(23)34)22-12-6-8-17-7-4-5-11-21(17)22/h1-16,23-25H/t23-,24+,25+/m0/s1.

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

(3S,3aS,6aR)-5-naphthalen-1-yl-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 504.46 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-5-naphthalen-1-yl-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 2038621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).