1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C26H28FN3O3 — CID 66961743

About 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 66961743) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 66961743
• Molecular Formula: C26H28FN3O3
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.21
• IUPAC Name: 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COC[C@@H](c1ccc(F)cc1)N1CCCC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C1=O
• InChI: InChI=1S/C26H28FN3O3/c1-18-15-29(17-28-18)23-11-6-19(14-25(23)33-3)13-21-5-4-12-30(26(21)31)24(16-32-2)20-7-9-22(27)10-8-20/h6-11,13-15,17,24H,4-5,12,16H2,1-3H3/t24-/m0/s1
• InChIKey: UZVFMJDGGDLLOR-DEOSSOPVSA-N
• XLogP: 4.72
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 66961743) is 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COC[C@@H](c1ccc(F)cc1)N1CCCC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C1=O.

What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is UZVFMJDGGDLLOR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-18-15-29(17-28-18)23-11-6-19(14-25(23)33-3)13-21-5-4-12-30(26(21)31)24(16-32-2)20-7-9-22(27)10-8-20/h6-11,13-15,17,24H,4-5,12,16H2,1-3H3/t24-/m0/s1.

What are the key properties of 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 449.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 66961743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).