3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H16F4N4O3 — CID 177241247

IUPAC3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4ncn(C(F)(F)F)c4-c4ccccc4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H16F4N4O3/c24-16-9-14-13(10-30(22(14)34)17-6-7-18(32)29-21(17)33)8-15(16)19-20(12-4-2-1-3-5-12)31(11-28-19)23(25,26)27/h1-5,8-9,11,17H,6-7,10H2,(H,29,32,33)
InChIKeyBSWLWEMOQCWECL-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.59
Rot. Bonds3

About 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241247) has the molecular formula C23H16F4N4O3 and a molecular weight of 472.40 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241247
Molecular FormulaC23H16F4N4O3
Molecular Weight472.40 g/mol
Exact Mass472.12
IUPAC Name3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4ncn(C(F)(F)F)c4-c4ccccc4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H16F4N4O3/c24-16-9-14-13(10-30(22(14)34)17-6-7-18(32)29-21(17)33)8-15(16)19-20(12-4-2-1-3-5-12)31(11-28-19)23(25,26)27/h1-5,8-9,11,17H,6-7,10H2,(H,29,32,33)
InChIKeyBSWLWEMOQCWECL-UHFFFAOYSA-N
XLogP3.59
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241215
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-[5-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577678
3-[5-fluoro-6-(2-methyl-1-phenylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240880
3-[6-[5-(4-chloro-2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075955
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
3-(5-fluoro-3-oxo-6-piperidin-4-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 156787370
3-(3-oxo-4-phenyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156502012
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
(3S)-3-[6-[1-(difluoromethyl)-5-phenylpyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241035
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241247) is 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4ncn(C(F)(F)F)c4-c4ccccc4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BSWLWEMOQCWECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O3/c24-16-9-14-13(10-30(22(14)34)17-6-7-18(32)29-21(17)33)8-15(16)19-20(12-4-2-1-3-5-12)31(11-28-19)23(25,26)27/h1-5,8-9,11,17H,6-7,10H2,(H,29,32,33).
What are the key properties of 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 472.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).