(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

C20H22F3N3O3 — CID 176841366

IUPAC(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
SMILES[2H]C1([2H])C(c2c(F)c(F)c3c(c2F)CN([C@@H]2CCC(=O)NC2=O)C3=O)C([2H])([2H])N1C(C)(C)C
InChIInChI=1S/C20H22F3N3O3/c1-20(2,3)25-6-9(7-25)13-15(21)10-8-26(11-4-5-12(27)24-18(11)28)19(29)14(10)17(23)16(13)22/h9,11H,4-8H2,1-3H3,(H,24,27,28)/t11-/m1/s1/i6D2,7D2
InChIKeyMGVCLDAIUPBSBI-QRMXRSDFSA-N
MW413.43 g/mol
LogP2.06
Rot. Bonds2

About (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

(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 (PubChem CID 176841366) has the molecular formula C20H22F3N3O3 and a molecular weight of 413.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176841366
Molecular FormulaC20H22F3N3O3
Molecular Weight413.43 g/mol
Exact Mass413.19
IUPAC Name(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
SMILES[2H]C1([2H])C(c2c(F)c(F)c3c(c2F)CN([C@@H]2CCC(=O)NC2=O)C3=O)C([2H])([2H])N1C(C)(C)C
InChIInChI=1S/C20H22F3N3O3/c1-20(2,3)25-6-9(7-25)13-15(21)10-8-26(11-4-5-12(27)24-18(11)28)19(29)14(10)17(23)16(13)22/h9,11H,4-8H2,1-3H3,(H,24,27,28)/t11-/m1/s1/i6D2,7D2
InChIKeyMGVCLDAIUPBSBI-QRMXRSDFSA-N
XLogP2.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
(3R)-3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841558
(3S)-3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841571
3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841283
3-(6-bromo-7-fluoro-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171641221
3-(4-fluoro-7-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342570
3-(4-fluoro-7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134348219
3-(3-tert-butyl-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)piperidine-2,6-dione
CID 162504424
2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
(3R)-3-[6-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841487

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C1([2H])C(c2c(F)c(F)c3c(c2F)CN([C@@H]2CCC(=O)NC2=O)C3=O)C([2H])([2H])N1C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is MGVCLDAIUPBSBI-QRMXRSDFSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-20(2,3)25-6-9(7-25)13-15(21)10-8-26(11-4-5-12(27)24-18(11)28)19(29)14(10)17(23)16(13)22/h9,11H,4-8H2,1-3H3,(H,24,27,28)/t11-/m1/s1/i6D2,7D2.
What are the key properties of (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?
(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 has a molecular weight of 413.43 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176841366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).