3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C20H23F3N4O4 — CID 167714463

IUPAC3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4COC(C(F)(F)F)CN4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H23F3N4O4/c21-20(22,23)16-8-25-13(10-31-16)7-24-6-11-1-2-14-12(5-11)9-27(19(14)30)15-3-4-17(28)26-18(15)29/h1-2,5,13,15-16,24-25H,3-4,6-10H2,(H,26,28,29)
InChIKeyOIKDXPJKDBEBKY-UHFFFAOYSA-N
MW440.42 g/mol
LogP0.46
Rot. Bonds5

About 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167714463) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167714463
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Name3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4COC(C(F)(F)F)CN4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H23F3N4O4/c21-20(22,23)16-8-25-13(10-31-16)7-24-6-11-1-2-14-12(5-11)9-27(19(14)30)15-3-4-17(28)26-18(15)29/h1-2,5,13,15-16,24-25H,3-4,6-10H2,(H,26,28,29)
InChIKeyOIKDXPJKDBEBKY-UHFFFAOYSA-N
XLogP0.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(morpholin-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741976
3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719849
3-[6-[[(2,2-difluoro-5-azaspiro[2.4]heptan-6-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735921
3-[6-[[[(2S)-morpholin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715800
3-[6-[(5-azaspiro[3.4]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723022
3-[6-[[(2,2-dimethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724769
3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721577
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167714463) is 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNCC4COC(C(F)(F)F)CN4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OIKDXPJKDBEBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c21-20(22,23)16-8-25-13(10-31-16)7-24-6-11-1-2-14-12(5-11)9-27(19(14)30)15-3-4-17(28)26-18(15)29/h1-2,5,13,15-16,24-25H,3-4,6-10H2,(H,26,28,29).
What are the key properties of 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 440.42 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167714463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).