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

C28H30FN3O3 — CID 66961584

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

(3E)-1-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 66961584) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is (3E)-1-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 66961584
• Molecular Formula: C28H30FN3O3
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.23
• IUPAC Name: (3E)-1-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN(C(c3ccc(F)cc3)[C@@H]3CCCO3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C28H30FN3O3/c1-19-17-31(18-30-19)24-12-7-20(16-26(24)34-2)15-22-5-3-13-32(28(22)33)27(25-6-4-14-35-25)21-8-10-23(29)11-9-21/h7-12,15-18,25,27H,3-6,13-14H2,1-2H3/b22-15+/t25-,27?/m0/s1
• InChIKey: GJKAGPUIBHODEN-SYFDVBJSSA-N
• XLogP: 5.25
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	5.25
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-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 66961584) is (3E)-1-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

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

The canonical SMILES for (3E)-1-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN(C(c3ccc(F)cc3)[C@@H]3CCCO3)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is GJKAGPUIBHODEN-SYFDVBJSSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-19-17-31(18-30-19)24-12-7-20(16-26(24)34-2)15-22-5-3-13-32(28(22)33)27(25-6-4-14-35-25)21-8-10-23(29)11-9-21/h7-12,15-18,25,27H,3-6,13-14H2,1-2H3/b22-15+/t25-,27?/m0/s1.

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

(3E)-1-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 475.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 66961584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).