(1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H15F4NO5 — CID 27912632

About (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 27912632) has the molecular formula C27H15F4NO5 and a molecular weight of 509.41 g/mol. Its IUPAC name is (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 27912632
• Molecular Formula: C27H15F4NO5
• Molecular Weight: 509.41 g/mol
• Exact Mass: 509.09
• IUPAC Name: (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: O=C1[C@@H]2[C@H](c3cccc(F)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H15F4NO5/c28-14-7-5-6-13(12-14)21-19-20(26(37-21)22(33)15-8-1-2-9-16(15)23(26)34)25(36)32(24(19)35)18-11-4-3-10-17(18)27(29,30)31/h1-12,19-21H/t19-,20+,21-/m0/s1
• InChIKey: PGSHGPYRJVJDQT-HBMCJLEFSA-N
• XLogP: 4.54
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 27912632) is (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@@H]2[C@H](c3cccc(F)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1C(F)(F)F.

What is the InChIKey of (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is PGSHGPYRJVJDQT-HBMCJLEFSA-N. The full InChI is InChI=1S/C27H15F4NO5/c28-14-7-5-6-13(12-14)21-19-20(26(37-21)22(33)15-8-1-2-9-16(15)23(26)34)25(36)32(24(19)35)18-11-4-3-10-17(18)27(29,30)31/h1-12,19-21H/t19-,20+,21-/m0/s1.

What are the key properties of (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 509.41 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,6aS)-1-(3-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 27912632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).