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

C56H60F2N6O6 — CID 160993207

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

(3E)-1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(R)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 160993207) has the molecular formula C56H60F2N6O6 and a molecular weight of 951.13 g/mol. Its IUPAC name is (3E)-1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(R)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(R)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 160993207
• Molecular Formula: C56H60F2N6O6
• Molecular Weight: 951.13 g/mol
• Exact Mass: 950.45
• IUPAC Name: (3E)-1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(R)-(4-fluorophenyl)-[(2R)-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.COc1cc(/C=C2\CCCN([C@H](c3ccc(F)cc3)[C@H]3CCCO3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/2C28H30FN3O3/c2*1-19-17-31(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/h2*7-12,15-18,25,27H,3-6,13-14H2,1-2H3/b2*22-15+/t25-,27?;25-,27-/m01/s1
• InChIKey: TUXHRVHTIJOIJE-ZHULXIQKSA-N
• XLogP: 10.51
• TPSA: 113.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.13
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3E)-1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(R)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 160993207) is (3E)-1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(R)-(4-fluorophenyl)-[(2R)-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-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(R)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

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

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

The InChIKey is TUXHRVHTIJOIJE-ZHULXIQKSA-N. The full InChI is InChI=1S/2C28H30FN3O3/c2*1-19-17-31(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/h2*7-12,15-18,25,27H,3-6,13-14H2,1-2H3/b2*22-15+/t25-,27?;25-,27-/m01/s1.

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

(3E)-1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(R)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 951.13 g/mol, XLogP of 10.51, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(R)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 160993207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).