(5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one

C25H23F4N5O2 — CID 135878233

About (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one

(5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one (PubChem CID 135878233) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one
• PubChem CID: 135878233
• Molecular Formula: C25H23F4N5O2
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.18
• IUPAC Name: (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one
• SMILES: COc1cc(/C=C2\N/C(=N\CC(F)(F)F)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H23F4N5O2/c1-15-12-33(14-31-15)21-9-4-17(11-22(21)36-3)10-20-23(35)34(24(32-20)30-13-25(27,28)29)16(2)18-5-7-19(26)8-6-18/h4-12,14,16H,13H2,1-3H3,(H,30,32)/b20-10-/t16-/m1/s1
• InChIKey: IFFLTMKXVRDHSK-HSGPEQJXSA-N
• XLogP: 4.78
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one?

The IUPAC name of (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one (CID 135878233) is (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one.

What is the SMILES notation for (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one?

The canonical SMILES for (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one is COc1cc(/C=C2\N/C(=N\CC(F)(F)F)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one?

The InChIKey is IFFLTMKXVRDHSK-HSGPEQJXSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-15-12-33(14-31-15)21-9-4-17(11-22(21)36-3)10-20-23(35)34(24(32-20)30-13-25(27,28)29)16(2)18-5-7-19(26)8-6-18/h4-12,14,16H,13H2,1-3H3,(H,30,32)/b20-10-/t16-/m1/s1.

What are the key properties of (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one?

(5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one has a molecular weight of 501.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one is sourced from PubChem (CID 135878233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).