[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate

C23H24FN3O4 — CID 6157661

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
SMILESO=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4/c24-19-8-6-18(7-9-19)16-25-21(28)17-31-23(30)11-10-22(29)27-14-12-26(13-15-27)20-4-2-1-3-5-20/h1-11H,12-17H2,(H,25,28)/b11-10+
InChIKeyMOPMNABCGIMNGP-ZHACJKMWSA-N
MW425.46 g/mol
LogP1.89
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate (PubChem CID 6157661) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
PubChem CID6157661
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
SMILESO=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4/c24-19-8-6-18(7-9-19)16-25-21(28)17-31-23(30)11-10-22(29)27-14-12-26(13-15-27)20-4-2-1-3-5-20/h1-11H,12-17H2,(H,25,28)/b11-10+
InChIKeyMOPMNABCGIMNGP-ZHACJKMWSA-N
XLogP1.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate (CID 6157661) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate is O=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
The InChIKey is MOPMNABCGIMNGP-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H24FN3O4/c24-19-8-6-18(7-9-19)16-25-21(28)17-31-23(30)11-10-22(29)27-14-12-26(13-15-27)20-4-2-1-3-5-20/h1-11H,12-17H2,(H,25,28)/b11-10+.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate has a molecular weight of 425.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate is sourced from PubChem (CID 6157661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).