(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one

C28H30FN5O2 — CID 25256522

About (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one

(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one (PubChem CID 25256522) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one
• PubChem CID: 25256522
• Molecular Formula: C28H30FN5O2
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.24
• IUPAC Name: (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one
• SMILES: COc1cc(/C=C2\N=C(N3CCCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C28H30FN5O2/c1-19-17-33(18-30-19)25-12-7-21(16-26(25)36-3)15-24-27(35)34(20(2)22-8-10-23(29)11-9-22)28(31-24)32-13-5-4-6-14-32/h7-12,15-18,20H,4-6,13-14H2,1-3H3/b24-15-/t20-/m0/s1
• InChIKey: UQQSXPCXIFVWLI-ORQKMDSUSA-N
• XLogP: 5.11
• TPSA: 62.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one?

The IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one (CID 25256522) is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one.

What is the SMILES notation for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one?

The canonical SMILES for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one is COc1cc(/C=C2\N=C(N3CCCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one?

The InChIKey is UQQSXPCXIFVWLI-ORQKMDSUSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-19-17-33(18-30-19)25-12-7-21(16-26(25)36-3)15-24-27(35)34(20(2)22-8-10-23(29)11-9-22)28(31-24)32-13-5-4-6-14-32/h7-12,15-18,20H,4-6,13-14H2,1-3H3/b24-15-/t20-/m0/s1.

What are the key properties of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one?

(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one has a molecular weight of 487.58 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one is sourced from PubChem (CID 25256522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).