(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one

C25H24F3N3O3 — CID 16739018

About (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one

(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one (PubChem CID 16739018) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one.

Molecular Properties

• Compound Name: (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one
• PubChem CID: 16739018
• Molecular Formula: C25H24F3N3O3
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.18
• IUPAC Name: (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one
• SMILES: COc1cc(/C=C2\O[C@@H](C)CN([C@@H](C)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H24F3N3O3/c1-14-11-30(13-29-14)21-6-5-17(7-22(21)33-4)8-23-25(32)31(12-15(2)34-23)16(3)18-9-19(26)24(28)20(27)10-18/h5-11,13,15-16H,12H2,1-4H3/b23-8-/t15-,16-/m0/s1
• InChIKey: PMCMFQJLUIRZCQ-CCFPEVQYSA-N
• XLogP: 4.96
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
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,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one?

The IUPAC name of (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one (CID 16739018) is (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one.

What is the SMILES notation for (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one?

The canonical SMILES for (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one is COc1cc(/C=C2\O[C@@H](C)CN([C@@H](C)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one?

The InChIKey is PMCMFQJLUIRZCQ-CCFPEVQYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-14-11-30(13-29-14)21-6-5-17(7-22(21)33-4)8-23-25(32)31(12-15(2)34-23)16(3)18-9-19(26)24(28)20(27)10-18/h5-11,13,15-16H,12H2,1-4H3/b23-8-/t15-,16-/m0/s1.

What are the key properties of (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one?

(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one has a molecular weight of 471.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one is sourced from PubChem (CID 16739018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).