5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione

C20H20F3N3O4 — CID 176841723

IUPAC5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione
SMILES[2H]C1([2H])C(c2c(F)c(F)c3c(c2F)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C([2H])([2H])N1C(C)(C)C
InChIInChI=1S/C20H20F3N3O4/c1-20(2,3)25-6-8(7-25)11-14(21)12-13(16(23)15(11)22)19(30)26(18(12)29)9-4-5-10(27)24-17(9)28/h8-9H,4-7H2,1-3H3,(H,24,27,28)/t9-/m1/s1/i6D2,7D2
InChIKeyNCONCRBSDKTSQJ-KNCZLBMMSA-N
MW427.42 g/mol
LogP1.70
Rot. Bonds2

About 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione

5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione (PubChem CID 176841723) has the molecular formula C20H20F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione
PubChem CID176841723
Molecular FormulaC20H20F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione
SMILES[2H]C1([2H])C(c2c(F)c(F)c3c(c2F)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C([2H])([2H])N1C(C)(C)C
InChIInChI=1S/C20H20F3N3O4/c1-20(2,3)25-6-8(7-25)11-14(21)12-13(16(23)15(11)22)19(30)26(18(12)29)9-4-5-10(27)24-17(9)28/h8-9H,4-7H2,1-3H3,(H,24,27,28)/t9-/m1/s1/i6D2,7D2
InChIKeyNCONCRBSDKTSQJ-KNCZLBMMSA-N
XLogP1.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione with MolForge

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Related Compounds

(3R)-3-[6-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-4,5,7-trifluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841366
4-(1-tert-butylazetidin-3-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162504446
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methylisoindole-1,3-dione
CID 131999738
5-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoroisoindole-1,3-dione
CID 176841259
5-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 176841530
3-[6-(1-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841556
3-[6-(1-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-yl)-4,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841716
2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-methylisoindole-1,3-dione
CID 131999739
4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134488749
4-(3,3-dimethylbut-1-enyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176736560
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]isoindole-1,3-dione
CID 167913713

Frequently Asked Questions

What is the IUPAC name of 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione?
The IUPAC name of 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione (CID 176841723) is 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione.
What is the SMILES notation for 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione?
The canonical SMILES for 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione is [2H]C1([2H])C(c2c(F)c(F)c3c(c2F)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C([2H])([2H])N1C(C)(C)C.
What is the InChIKey of 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione?
The InChIKey is NCONCRBSDKTSQJ-KNCZLBMMSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-20(2,3)25-6-8(7-25)11-14(21)12-13(16(23)15(11)22)19(30)26(18(12)29)9-4-5-10(27)24-17(9)28/h8-9H,4-7H2,1-3H3,(H,24,27,28)/t9-/m1/s1/i6D2,7D2.
What are the key properties of 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione?
5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione has a molecular weight of 427.42 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-tert-butyl-2,2,4,4-tetradeuterioazetidin-3-yl)-2-[(3R)-2,6-dioxopiperidin-3-yl]-4,6,7-trifluoroisoindole-1,3-dione is sourced from PubChem (CID 176841723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).