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

C25H25F2N3O2 — CID 59170682

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

(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 59170682) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is (3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 59170682
• Molecular Formula: C25H25F2N3O2
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.19
• IUPAC Name: (3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN([C@@H](C)c3cc(F)cc(F)c3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H25F2N3O2/c1-16-14-29(15-28-16)23-7-6-18(10-24(23)32-3)9-19-5-4-8-30(25(19)31)17(2)20-11-21(26)13-22(27)12-20/h6-7,9-15,17H,4-5,8H2,1-3H3/b19-9+/t17-/m0/s1
• InChIKey: QPIPHGZNRUHSMB-IFQVXRHPSA-N
• XLogP: 5.23
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	5.23
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-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 59170682) is (3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

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

The canonical SMILES for (3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@@H](C)c3cc(F)cc(F)c3)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is QPIPHGZNRUHSMB-IFQVXRHPSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-16-14-29(15-28-16)23-7-6-18(10-24(23)32-3)9-19-5-4-8-30(25(19)31)17(2)20-11-21(26)13-22(27)12-20/h6-7,9-15,17H,4-5,8H2,1-3H3/b19-9+/t17-/m0/s1.

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

(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 437.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 59170682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).