3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H23F3N4O3 — CID 167720016

IUPAC3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CCC(C(F)(F)F)N(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)15-6-4-13(24)10-26(15)8-11-2-1-3-12-9-27(19(30)17(11)12)14-5-7-16(28)25-18(14)29/h1-3,13-15H,4-10,24H2,(H,25,28,29)
InChIKeyKEQOHOQTJPFTSM-UHFFFAOYSA-N
MW424.42 g/mol
LogP1.30
Rot. Bonds3

About 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167720016) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167720016
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CCC(C(F)(F)F)N(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)15-6-4-13(24)10-26(15)8-11-2-1-3-12-9-27(19(30)17(11)12)14-5-7-16(28)25-18(14)29/h1-3,13-15H,4-10,24H2,(H,25,28,29)
InChIKeyKEQOHOQTJPFTSM-UHFFFAOYSA-N
XLogP1.30
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.30
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-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-[(3-aminoazocan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716363
3-[4-[[(1R,5S,6S)-1-amino-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727720
3-[4-[[(3-aminocyclopentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739245
3-[4-[[(2R)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727976
3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718145
3-[4-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730427
3-[4-[[5-(aminomethyl)-6-azaspiro[3.4]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725679
3-[3-oxo-4-[[[6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714578
3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722536
3-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734754

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167720016) is 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1CCC(C(F)(F)F)N(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1.
What is the InChIKey of 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KEQOHOQTJPFTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c21-20(22,23)15-6-4-13(24)10-26(15)8-11-2-1-3-12-9-27(19(30)17(11)12)14-5-7-16(28)25-18(14)29/h1-3,13-15H,4-10,24H2,(H,25,28,29).
What are the key properties of 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 424.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-amino-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167720016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).