3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H25F3N4O3 — CID 167716333

IUPAC3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN(CC(F)(F)F)C4CCCNC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25F3N4O3/c22-21(23,24)12-27(14-4-2-8-25-9-14)10-13-3-1-5-15-16(13)11-28(20(15)31)17-6-7-18(29)26-19(17)30/h1,3,5,14,17,25H,2,4,6-12H2,(H,26,29,30)
InChIKeyAITIKZKZNINUHQ-UHFFFAOYSA-N
MW438.45 g/mol
LogP1.56
Rot. Bonds5

About 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167716333) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167716333
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN(CC(F)(F)F)C4CCCNC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25F3N4O3/c22-21(23,24)12-27(14-4-2-8-25-9-14)10-13-3-1-5-15-16(13)11-28(20(15)31)17-6-7-18(29)26-19(17)30/h1,3,5,14,17,25H,2,4,6-12H2,(H,26,29,30)
InChIKeyAITIKZKZNINUHQ-UHFFFAOYSA-N
XLogP1.56
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[azetidin-3-yl(cyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726043
3-[7-[[methyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726173
3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724416
3-[7-[[methyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738867
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730538
3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723812
3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721855
3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383
3-[3-oxo-7-[[3-(3-piperidin-3-ylpropyl)azetidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729453
3-[4-[[methyl-[(3S)-piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726467

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167716333) is 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN(CC(F)(F)F)C4CCCNC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AITIKZKZNINUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c22-21(23,24)12-27(14-4-2-8-25-9-14)10-13-3-1-5-15-16(13)11-28(20(15)31)17-6-7-18(29)26-19(17)30/h1,3,5,14,17,25H,2,4,6-12H2,(H,26,29,30).
What are the key properties of 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 438.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[piperidin-3-yl(2,2,2-trifluoroethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167716333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).