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

C20H23F3N4O3 — CID 167733921

IUPAC3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4(C(F)(F)F)CCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)19(5-6-24-10-19)11-25-8-12-1-2-14-13(7-12)9-27(18(14)30)15-3-4-16(28)26-17(15)29/h1-2,7,15,24-25H,3-6,8-11H2,(H,26,28,29)
InChIKeyMZBMQMYCOKHYBU-UHFFFAOYSA-N
MW424.42 g/mol
LogP1.08
Rot. Bonds5

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

3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167733921) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167733921
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4(C(F)(F)F)CCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)19(5-6-24-10-19)11-25-8-12-1-2-14-13(7-12)9-27(18(14)30)15-3-4-16(28)26-17(15)29/h1-2,7,15,24-25H,3-6,8-11H2,(H,26,28,29)
InChIKeyMZBMQMYCOKHYBU-UHFFFAOYSA-N
XLogP1.08
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.08
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-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852
3-[6-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741123
3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721920
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[3-oxo-6-[[(3-pyridin-4-ylazetidin-3-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727324
3-[6-[(7-azaspiro[3.5]nonan-9-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740267
3-[6-[[[(2S)-morpholin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715800
3-[6-[[[3-(methoxymethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726404
3-[6-[(8-azaspiro[4.5]decan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714468
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167733921) is 3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNCC4(C(F)(F)F)CCNC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MZBMQMYCOKHYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c21-20(22,23)19(5-6-24-10-19)11-25-8-12-1-2-14-13(7-12)9-27(18(14)30)15-3-4-16(28)26-17(15)29/h1-2,7,15,24-25H,3-6,8-11H2,(H,26,28,29).
What are the key properties of 3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 424.42 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167733921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).