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

C27H28FN3O2 — CID 59170860

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

(3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 59170860) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 59170860
• Molecular Formula: C27H28FN3O2
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.22
• IUPAC Name: (3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN([C@@H](c3ccc(F)cc3)C3CC3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H28FN3O2/c1-18-16-30(17-29-18)24-12-5-19(15-25(24)33-2)14-22-4-3-13-31(27(22)32)26(20-6-7-20)21-8-10-23(28)11-9-21/h5,8-12,14-17,20,26H,3-4,6-7,13H2,1-2H3/b22-14+/t26-/m1/s1
• InChIKey: QUZZPRKBLWLVGE-OGYQGKGRSA-N
• XLogP: 5.49
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.49
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 (3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 59170860) is (3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

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

The canonical SMILES for (3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@@H](c3ccc(F)cc3)C3CC3)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is QUZZPRKBLWLVGE-OGYQGKGRSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-18-16-30(17-29-18)24-12-5-19(15-25(24)33-2)14-22-4-3-13-31(27(22)32)26(20-6-7-20)21-8-10-23(28)11-9-21/h5,8-12,14-17,20,26H,3-4,6-7,13H2,1-2H3/b22-14+/t26-/m1/s1.

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

(3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 445.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 59170860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).