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

C25H19F3N2O4 — CID 27858777

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

(3S,3aR,6aR)-3-(3-methoxyphenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27858777) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 27858777
• Molecular Formula: C25H19F3N2O4
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.13
• IUPAC Name: (3S,3aR,6aR)-3-(3-methoxyphenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccccc2)c1
• InChI: InChI=1S/C25H19F3N2O4/c1-33-19-12-5-7-15(13-19)21-20-22(34-30(21)17-9-3-2-4-10-17)24(32)29(23(20)31)18-11-6-8-16(14-18)25(26,27)28/h2-14,20-22H,1H3/t20-,21-,22-/m1/s1
• InChIKey: BLTQNZDLBFLECQ-YPAWHYETSA-N
• XLogP: 4.77
• 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	468.43
LogP ≤ 5	4.77
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)-3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27858777) is (3S,3aR,6aR)-3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccccc2)c1.

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

The InChIKey is BLTQNZDLBFLECQ-YPAWHYETSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c1-33-19-12-5-7-15(13-19)21-20-22(34-30(21)17-9-3-2-4-10-17)24(32)29(23(20)31)18-11-6-8-16(14-18)25(26,27)28/h2-14,20-22H,1H3/t20-,21-,22-/m1/s1.

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

(3S,3aR,6aR)-3-(3-methoxyphenyl)-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 468.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(3-methoxyphenyl)-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 27858777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).