[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C25H24FN3O5 — CID 166435624

IUPAC[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(=O)c1ccc(N2CCN(C(=O)COC(=O)/C=C/c3ccc(OCC#N)cc3)CC2)c(F)c1
InChIInChI=1S/C25H24FN3O5/c1-18(30)20-5-8-23(22(26)16-20)28-11-13-29(14-12-28)24(31)17-34-25(32)9-4-19-2-6-21(7-3-19)33-15-10-27/h2-9,16H,11-15,17H2,1H3/b9-4+
InChIKeyRXZAZPUEMIRFOU-RUDMXATFSA-N
MW465.48 g/mol
LogP2.84
Rot. Bonds8

About [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 166435624) has the molecular formula C25H24FN3O5 and a molecular weight of 465.48 g/mol. Its IUPAC name is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID166435624
Molecular FormulaC25H24FN3O5
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(=O)c1ccc(N2CCN(C(=O)COC(=O)/C=C/c3ccc(OCC#N)cc3)CC2)c(F)c1
InChIInChI=1S/C25H24FN3O5/c1-18(30)20-5-8-23(22(26)16-20)28-11-13-29(14-12-28)24(31)17-34-25(32)9-4-19-2-6-21(7-3-19)33-15-10-27/h2-9,16H,11-15,17H2,1H3/b9-4+
InChIKeyRXZAZPUEMIRFOU-RUDMXATFSA-N
XLogP2.84
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 166435624) is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is CC(=O)c1ccc(N2CCN(C(=O)COC(=O)/C=C/c3ccc(OCC#N)cc3)CC2)c(F)c1.
What is the InChIKey of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is RXZAZPUEMIRFOU-RUDMXATFSA-N. The full InChI is InChI=1S/C25H24FN3O5/c1-18(30)20-5-8-23(22(26)16-20)28-11-13-29(14-12-28)24(31)17-34-25(32)9-4-19-2-6-21(7-3-19)33-15-10-27/h2-9,16H,11-15,17H2,1H3/b9-4+.
What are the key properties of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 465.48 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 166435624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).