(2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one

C26H25F4N3O3 — CID 16739181

About (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one

(2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one (PubChem CID 16739181) has the molecular formula C26H25F4N3O3 and a molecular weight of 503.50 g/mol. Its IUPAC name is (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one
• PubChem CID: 16739181
• Molecular Formula: C26H25F4N3O3
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.18
• IUPAC Name: (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one
• SMILES: Cc1cn(-c2ccc(/C=C3\OC(C)(C)CN([C@H](c4cc(F)c(F)c(F)c4)[C@@H](C)O)C3=O)cc2F)cn1
• InChI: InChI=1S/C26H25F4N3O3/c1-14-11-32(13-31-14)21-6-5-16(7-18(21)27)8-22-25(35)33(12-26(3,4)36-22)24(15(2)34)17-9-19(28)23(30)20(29)10-17/h5-11,13,15,24,34H,12H2,1-4H3/b22-8-/t15-,24+/m1/s1
• InChIKey: HEDZTJCRGKQEGV-GEJSUJSUSA-N
• XLogP: 4.84
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one?

The IUPAC name of (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one (CID 16739181) is (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one.

What is the SMILES notation for (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one?

The canonical SMILES for (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one is Cc1cn(-c2ccc(/C=C3\OC(C)(C)CN([C@H](c4cc(F)c(F)c(F)c4)[C@@H](C)O)C3=O)cc2F)cn1.

What is the InChIKey of (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one?

The InChIKey is HEDZTJCRGKQEGV-GEJSUJSUSA-N. The full InChI is InChI=1S/C26H25F4N3O3/c1-14-11-32(13-31-14)21-6-5-16(7-18(21)27)8-22-25(35)33(12-26(3,4)36-22)24(15(2)34)17-9-19(28)23(30)20(29)10-17/h5-11,13,15,24,34H,12H2,1-4H3/b22-8-/t15-,24+/m1/s1.

What are the key properties of (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one?

(2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one has a molecular weight of 503.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-6,6-dimethylmorpholin-3-one is sourced from PubChem (CID 16739181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).