(3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C28H32FN3O3 — CID 59170852

About (3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 59170852) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is (3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 59170852
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: (3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN(Cc3ccc(C(C)(C)OC)cc3F)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C28H32FN3O3/c1-19-16-32(18-30-19)25-11-8-20(14-26(25)34-4)13-21-7-6-12-31(27(21)33)17-22-9-10-23(15-24(22)29)28(2,3)35-5/h8-11,13-16,18H,6-7,12,17H2,1-5H3/b21-13+
• InChIKey: QEMPUXKPVZAZBJ-FYJGNVAPSA-N
• XLogP: 5.42
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.42
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 (3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 59170852) is (3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

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

The canonical SMILES for (3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN(Cc3ccc(C(C)(C)OC)cc3F)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is QEMPUXKPVZAZBJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-19-16-32(18-30-19)25-11-8-20(14-26(25)34-4)13-21-7-6-12-31(27(21)33)17-22-9-10-23(15-24(22)29)28(2,3)35-5/h8-11,13-16,18H,6-7,12,17H2,1-5H3/b21-13+.

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

(3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 477.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 59170852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).