3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H25F3N4O3 — CID 167736184

IUPAC3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNC(C4CCNCC4)C(F)(F)F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25F3N4O3/c22-21(23,24)18(12-6-8-25-9-7-12)26-10-13-2-1-3-14-15(13)11-28(20(14)31)16-4-5-17(29)27-19(16)30/h1-3,12,16,18,25-26H,4-11H2,(H,27,29,30)
InChIKeyVRRLXWOUEBIFIC-UHFFFAOYSA-N
MW438.45 g/mol
LogP1.47
Rot. Bonds5

About 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167736184) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167736184
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNC(C4CCNCC4)C(F)(F)F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H25F3N4O3/c22-21(23,24)18(12-6-8-25-9-7-12)26-10-13-2-1-3-14-15(13)11-28(20(14)31)16-4-5-17(29)27-19(16)30/h1-3,12,16,18,25-26H,4-11H2,(H,27,29,30)
InChIKeyVRRLXWOUEBIFIC-UHFFFAOYSA-N
XLogP1.47
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[3-oxo-7-[(1-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723812
3-[7-[[[5-(hydroxymethyl)azepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719809
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-[[(3-amino-2,2-difluoropropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715676
3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612
3-[7-[[(3,3-difluoropiperidin-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725478
3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716275
3-[3-oxo-7-[[(5-phenylazepan-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718185
3-[7-[[(3-methyl-2-oxo-1-piperidin-4-ylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739085
3-[7-[[[(4S,6S)-6-hydroxyazepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726194

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167736184) is 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNC(C4CCNCC4)C(F)(F)F)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VRRLXWOUEBIFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c22-21(23,24)18(12-6-8-25-9-7-12)26-10-13-2-1-3-14-15(13)11-28(20(14)31)16-4-5-17(29)27-19(16)30/h1-3,12,16,18,25-26H,4-11H2,(H,27,29,30).
What are the key properties of 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 438.45 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167736184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).