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

C24H23ClFN3O2 — CID 66961383

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

1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 66961383) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 66961383
• Molecular Formula: C24H23ClFN3O2
• Molecular Weight: 439.92 g/mol
• Exact Mass: 439.15
• IUPAC Name: 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(C=C2CCCN(Cc3ccc(F)c(Cl)c3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H23ClFN3O2/c1-16-13-29(15-27-16)22-8-6-17(12-23(22)31-2)10-19-4-3-9-28(24(19)30)14-18-5-7-21(26)20(25)11-18/h5-8,10-13,15H,3-4,9,14H2,1-2H3
• InChIKey: NUJZYSUMUBJSAB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.92
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 66961383) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

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

The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(C=C2CCCN(Cc3ccc(F)c(Cl)c3)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is NUJZYSUMUBJSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c1-16-13-29(15-27-16)22-8-6-17(12-23(22)31-2)10-19-4-3-9-28(24(19)30)14-18-5-7-21(26)20(25)11-18/h5-8,10-13,15H,3-4,9,14H2,1-2H3.

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

1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 439.92 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 66961383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).