tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate

C29H30FN3O3 — CID 122439265

About tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate

tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate (PubChem CID 122439265) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate
• PubChem CID: 122439265
• Molecular Formula: C29H30FN3O3
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.23
• IUPAC Name: tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate
• SMILES: CC(C)(C)OC(=O)C(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
• InChI: InChI=1S/C29H30FN3O3/c1-29(2,3)36-28(35)27(34)33-16-14-32(15-17-33)26-8-6-21(7-9-26)4-5-22-18-24(20-25(30)19-22)23-10-12-31-13-11-23/h4-13,18-20H,14-17H2,1-3H3/b5-4+
• InChIKey: JPMYEIHUHIFBBL-SNAWJCMRSA-N
• XLogP: 5.05
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate?

The IUPAC name of tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate (CID 122439265) is tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate.

What is the SMILES notation for tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate?

The canonical SMILES for tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate is CC(C)(C)OC(=O)C(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1.

What is the InChIKey of tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate?

The InChIKey is JPMYEIHUHIFBBL-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-29(2,3)36-28(35)27(34)33-16-14-32(15-17-33)26-8-6-21(7-9-26)4-5-22-18-24(20-25(30)19-22)23-10-12-31-13-11-23/h4-13,18-20H,14-17H2,1-3H3/b5-4+.

What are the key properties of tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate?

tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 487.58 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 122439265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).