2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid

C25H22FN3O3 — CID 154195180

IUPAC2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCN(c2ccc(C=Cc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H22FN3O3/c26-22-16-19(15-21(17-22)20-7-9-27-10-8-20)2-1-18-3-5-23(6-4-18)28-11-13-29(14-12-28)24(30)25(31)32/h1-10,15-17H,11-14H2,(H,31,32)
InChIKeyGXDMECNSLAQEQP-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.79
Rot. Bonds4

About 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid

2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid (PubChem CID 154195180) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid
PubChem CID154195180
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCN(c2ccc(C=Cc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H22FN3O3/c26-22-16-19(15-21(17-22)20-7-9-27-10-8-20)2-1-18-3-5-23(6-4-18)28-11-13-29(14-12-28)24(30)25(31)32/h1-10,15-17H,11-14H2,(H,31,32)
InChIKeyGXDMECNSLAQEQP-UHFFFAOYSA-N
XLogP3.79
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

tert-butyl 2-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetate
CID 122439265
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
2-[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]piperazin-1-yl]ethanol
CID 175001493
ethyl 2-[[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-formylamino]acetate
CID 174795113
5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 134069474
(Z)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889084
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889083
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675
tert-butyl 4-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]piperazine-1-carboxylate
CID 102261727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid (CID 154195180) is 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid is O=C(O)C(=O)N1CCN(c2ccc(C=Cc3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid?
The InChIKey is GXDMECNSLAQEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c26-22-16-19(15-21(17-22)20-7-9-27-10-8-20)2-1-18-3-5-23(6-4-18)28-11-13-29(14-12-28)24(30)25(31)32/h1-10,15-17H,11-14H2,(H,31,32).
What are the key properties of 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid?
2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid has a molecular weight of 431.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 154195180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).