3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H19F3N4O3 — CID 162723762

IUPAC3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(C(F)(F)F)n(Cc5ccccc5)n4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)20-11-18(29-31(20)12-14-4-2-1-3-5-14)15-6-7-17-16(10-15)13-30(23(17)34)19-8-9-21(32)28-22(19)33/h1-7,10-11,19H,8-9,12-13H2,(H,28,32,33)
InChIKeyQTZJWOBRWRZOIE-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.38
Rot. Bonds4

About 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162723762) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162723762
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(C(F)(F)F)n(Cc5ccccc5)n4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)20-11-18(29-31(20)12-14-4-2-1-3-5-14)15-6-7-17-16(10-15)13-30(23(17)34)19-8-9-21(32)28-22(19)33/h1-7,10-11,19H,8-9,12-13H2,(H,28,32,33)
InChIKeyQTZJWOBRWRZOIE-UHFFFAOYSA-N
XLogP3.38
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.38
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

(3S)-3-[6-[1-(difluoromethyl)-5-phenylpyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241035
3-[6-(5-benzyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174263331
3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241429
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-(1-benzylpyrrolo[3,2-c]pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166174036
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[3-oxo-6-(4-phenyl-1,3-oxazol-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075164
(3S)-3-[6-[5-(1-benzylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577498
3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727399
3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167764254

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162723762) is 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(C(F)(F)F)n(Cc5ccccc5)n4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QTZJWOBRWRZOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c25-24(26,27)20-11-18(29-31(20)12-14-4-2-1-3-5-14)15-6-7-17-16(10-15)13-30(23(17)34)19-8-9-21(32)28-22(19)33/h1-7,10-11,19H,8-9,12-13H2,(H,28,32,33).
What are the key properties of 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 468.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162723762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).