(2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one

C26H24F3N3O2 — CID 24781751

About (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one

(2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 24781751) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one.

Molecular Properties

• Compound Name: (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one
• PubChem CID: 24781751
• Molecular Formula: C26H24F3N3O2
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.18
• IUPAC Name: (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one
• SMILES: COc1cc(/C=C2\C[C@@H]3CCC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H24F3N3O2/c1-15-13-31(14-30-15)23-7-6-16(9-24(23)34-2)8-18-10-19-4-3-5-22(32(19)26(18)33)17-11-20(27)25(29)21(28)12-17/h6-9,11-14,19,22H,3-5,10H2,1-2H3/b18-8+/t19-,22-/m0/s1
• InChIKey: WVQJETHTOZJHIE-ORHTTWMCSA-N
• XLogP: 5.52
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one?

The IUPAC name of (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one (CID 24781751) is (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one.

What is the SMILES notation for (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one?

The canonical SMILES for (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one is COc1cc(/C=C2\C[C@@H]3CCC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one?

The InChIKey is WVQJETHTOZJHIE-ORHTTWMCSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-15-13-31(14-30-15)23-7-6-16(9-24(23)34-2)8-18-10-19-4-3-5-22(32(19)26(18)33)17-11-20(27)25(29)21(28)12-17/h6-9,11-14,19,22H,3-5,10H2,1-2H3/b18-8+/t19-,22-/m0/s1.

What are the key properties of (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one?

(2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one has a molecular weight of 467.49 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 24781751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).