(3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C31H20BrF3N2O4 — CID 100862184

About (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 100862184) has the molecular formula C31H20BrF3N2O4 and a molecular weight of 621.41 g/mol. Its IUPAC name is (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• PubChem CID: 100862184
• Molecular Formula: C31H20BrF3N2O4
• Molecular Weight: 621.41 g/mol
• Exact Mass: 620.06
• IUPAC Name: (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• SMILES: O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1
• InChI: InChI=1S/C31H20BrF3N2O4/c32-21-11-9-18(10-12-21)28(39)26-25-24(23-15-19(13-14-36(23)26)27(38)17-5-2-1-3-6-17)29(40)37(30(25)41)22-8-4-7-20(16-22)31(33,34)35/h1-16,23-26H/t23-,24+,25+,26+/m1/s1
• InChIKey: HVBRAWZPYSQANZ-RSYZFUPGSA-N
• XLogP: 5.85
• TPSA: 74.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.41
LogP ≤ 5	5.85
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 (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The IUPAC name of (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 100862184) is (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

What is the SMILES notation for (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The canonical SMILES for (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1.

What is the InChIKey of (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The InChIKey is HVBRAWZPYSQANZ-RSYZFUPGSA-N. The full InChI is InChI=1S/C31H20BrF3N2O4/c32-21-11-9-18(10-12-21)28(39)26-25-24(23-15-19(13-14-36(23)26)27(38)17-5-2-1-3-6-17)29(40)37(30(25)41)22-8-4-7-20(16-22)31(33,34)35/h1-16,23-26H/t23-,24+,25+,26+/m1/s1.

What are the key properties of (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

(3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 621.41 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 100862184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).