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

C28H17ClF3NO5 — CID 98137205

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

(1R,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98137205) has the molecular formula C28H17ClF3NO5 and a molecular weight of 539.89 g/mol. Its IUPAC name is (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(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,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98137205
• Molecular Formula: C28H17ClF3NO5
• Molecular Weight: 539.89 g/mol
• Exact Mass: 539.07
• IUPAC Name: (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: Cc1ccc(C(F)(F)F)cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C28H17ClF3NO5/c1-13-6-9-15(28(30,31)32)12-19(13)33-25(36)20-21(26(33)37)27(38-22(20)14-7-10-16(29)11-8-14)23(34)17-4-2-3-5-18(17)24(27)35/h2-12,20-22H,1H3/t20-,21+,22+/m1/s1
• InChIKey: CYBIQMKSMXONQP-FSSWDIPSSA-N
• XLogP: 5.36
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.89
LogP ≤ 5	5.36
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,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(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,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98137205) is (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(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,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(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,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(C(F)(F)F)cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O.

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

The InChIKey is CYBIQMKSMXONQP-FSSWDIPSSA-N. The full InChI is InChI=1S/C28H17ClF3NO5/c1-13-6-9-15(28(30,31)32)12-19(13)33-25(36)20-21(26(33)37)27(38-22(20)14-7-10-16(29)11-8-14)23(34)17-4-2-3-5-18(17)24(27)35/h2-12,20-22H,1H3/t20-,21+,22+/m1/s1.

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

(1R,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(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 539.89 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aR)-1-(4-chlorophenyl)-5-[2-methyl-5-(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 98137205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).