3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26F3N5O3 — CID 167735264

IUPAC3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC(N4CCNCC4)C(F)(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)17(28-7-5-25-6-8-28)11-26-10-13-1-2-14-12-29(20(32)15(14)9-13)16-3-4-18(30)27-19(16)31/h1-2,9,16-17,25-26H,3-8,10-12H2,(H,27,30,31)
InChIKeyYSCZOAAOAMDSKI-UHFFFAOYSA-N
MW453.47 g/mol
LogP0.37
Rot. Bonds6

About 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735264) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167735264
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC(N4CCNCC4)C(F)(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)17(28-7-5-25-6-8-28)11-26-10-13-1-2-14-12-29(20(32)15(14)9-13)16-3-4-18(30)27-19(16)31/h1-2,9,16-17,25-26H,3-8,10-12H2,(H,27,30,31)
InChIKeyYSCZOAAOAMDSKI-UHFFFAOYSA-N
XLogP0.37
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[[[(2S)-2-amino-2-cyclopropylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736708
3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738000
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715322
3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733171
3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739613

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735264) is 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNCC(N4CCNCC4)C(F)(F)F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YSCZOAAOAMDSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c22-21(23,24)17(28-7-5-25-6-8-28)11-26-10-13-1-2-14-12-29(20(32)15(14)9-13)16-3-4-18(30)27-19(16)31/h1-2,9,16-17,25-26H,3-8,10-12H2,(H,27,30,31).
What are the key properties of 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 453.47 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).