diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate

C33H29F6NO5 — CID 177439326

About diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate

diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate (PubChem CID 177439326) has the molecular formula C33H29F6NO5 and a molecular weight of 633.59 g/mol. Its IUPAC name is diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate
• PubChem CID: 177439326
• Molecular Formula: C33H29F6NO5
• Molecular Weight: 633.59 g/mol
• Exact Mass: 633.19
• IUPAC Name: diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)c2ccc(C(F)(F)F)cc2[C@H](c2cccc(C(F)(F)F)c2)[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
• InChI: InChI=1S/C33H29F6NO5/c1-3-44-29(42)31(30(43)45-4-2)25-14-13-22(33(37,38)39)16-23(25)26(20-11-8-12-21(15-20)32(34,35)36)24-18-40(28(41)27(24)31)17-19-9-6-5-7-10-19/h5-16,24,26-27H,3-4,17-18H2,1-2H3/t24-,26-,27-/m0/s1
• InChIKey: CSVKPNCVULIVME-URORMMCBSA-N
• XLogP: 6.51
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate?

The IUPAC name of diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate (CID 177439326) is diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate.

What is the SMILES notation for diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate?

The canonical SMILES for diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccc(C(F)(F)F)cc2[C@H](c2cccc(C(F)(F)F)c2)[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21.

What is the InChIKey of diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate?

The InChIKey is CSVKPNCVULIVME-URORMMCBSA-N. The full InChI is InChI=1S/C33H29F6NO5/c1-3-44-29(42)31(30(43)45-4-2)25-14-13-22(33(37,38)39)16-23(25)26(20-11-8-12-21(15-20)32(34,35)36)24-18-40(28(41)27(24)31)17-19-9-6-5-7-10-19/h5-16,24,26-27H,3-4,17-18H2,1-2H3/t24-,26-,27-/m0/s1.

What are the key properties of diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate?

diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate has a molecular weight of 633.59 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (3aS,4S,9aR)-2-benzyl-1-oxo-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-3,3a,4,9a-tetrahydrobenzo[f]isoindole-9,9-dicarboxylate is sourced from PubChem (CID 177439326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).