2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one

C25H23F4N3O2 — CID 69008295

About 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one

2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one (PubChem CID 69008295) has the molecular formula C25H23F4N3O2 and a molecular weight of 473.47 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one.

Molecular Properties

• Compound Name: 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one
• PubChem CID: 69008295
• Molecular Formula: C25H23F4N3O2
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.17
• IUPAC Name: 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one
• SMILES: Cc1cn(-c2ccc(C=C3OC(C)(C)CN([C@@H](C)c4ccc(F)c(F)c4F)C3=O)cc2F)cn1
• InChI: InChI=1S/C25H23F4N3O2/c1-14-11-31(13-30-14)20-8-5-16(9-19(20)27)10-21-24(33)32(12-25(3,4)34-21)15(2)17-6-7-18(26)23(29)22(17)28/h5-11,13,15H,12H2,1-4H3/t15-/m0/s1
• InChIKey: YCSWASAPAFCYPT-HNNXBMFYSA-N
• XLogP: 5.48
• 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	473.47
LogP ≤ 5	5.48
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 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one?

The IUPAC name of 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one (CID 69008295) is 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one.

What is the SMILES notation for 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one?

The canonical SMILES for 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one is Cc1cn(-c2ccc(C=C3OC(C)(C)CN([C@@H](C)c4ccc(F)c(F)c4F)C3=O)cc2F)cn1.

What is the InChIKey of 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one?

The InChIKey is YCSWASAPAFCYPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23F4N3O2/c1-14-11-31(13-30-14)20-8-5-16(9-19(20)27)10-21-24(33)32(12-25(3,4)34-21)15(2)17-6-7-18(26)23(29)22(17)28/h5-11,13,15H,12H2,1-4H3/t15-/m0/s1.

What are the key properties of 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one?

2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one has a molecular weight of 473.47 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethyl-4-[(1S)-1-(2,3,4-trifluorophenyl)ethyl]morpholin-3-one is sourced from PubChem (CID 69008295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).