3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

C28H27FN4O3 — CID 45191794

IUPAC3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(CC1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H27FN4O3/c29-23-8-4-5-9-24(23)31-14-16-32(17-15-31)25(34)18-28(22-6-2-1-3-7-22)19-26(35)33(27(28)36)20-21-10-12-30-13-11-21/h1-13H,14-20H2
InChIKeyIEVAARXTMIXFDC-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.16
Rot. Bonds6

About 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 45191794) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
PubChem CID45191794
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(CC1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H27FN4O3/c29-23-8-4-5-9-24(23)31-14-16-32(17-15-31)25(34)18-28(22-6-2-1-3-7-22)19-26(35)33(27(28)36)20-21-10-12-30-13-11-21/h1-13H,14-20H2
InChIKeyIEVAARXTMIXFDC-UHFFFAOYSA-N
XLogP3.16
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45194595
3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45214420
3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45203976
N-cyclohexyl-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
CID 126465098
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45185282
(3R)-3-[2-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483374
N-[2-(diethylamino)ethyl]-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-ethylacetamide
CID 45196252
3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 126465429
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 45221700
1-(cyclohexylmethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 45174557
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione (CID 45191794) is 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione is O=C(CC1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is IEVAARXTMIXFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c29-23-8-4-5-9-24(23)31-14-16-32(17-15-31)25(34)18-28(22-6-2-1-3-7-22)19-26(35)33(27(28)36)20-21-10-12-30-13-11-21/h1-13H,14-20H2.
What are the key properties of 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 486.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45191794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).