1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C26H27F2N3O2 — CID 66960259

About 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 66960259) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 66960259
• Molecular Formula: C26H27F2N3O2
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(C=C2CCCN(C(C)(C)c3cc(F)cc(F)c3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H27F2N3O2/c1-17-15-30(16-29-17)23-8-7-18(11-24(23)33-4)10-19-6-5-9-31(25(19)32)26(2,3)20-12-21(27)14-22(28)13-20/h7-8,10-16H,5-6,9H2,1-4H3
• InChIKey: VDACYTOXKMZKFO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	5.41
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-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 66960259) is 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

What is the SMILES notation for 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The canonical SMILES for 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(C=C2CCCN(C(C)(C)c3cc(F)cc(F)c3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is VDACYTOXKMZKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-17-15-30(16-29-17)23-8-7-18(11-24(23)33-4)10-19-6-5-9-31(25(19)32)26(2,3)20-12-21(27)14-22(28)13-20/h7-8,10-16H,5-6,9H2,1-4H3.

What are the key properties of 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 451.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 66960259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).