3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H19ClF2N2O4 — CID 159983349

IUPAC3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]c1c([2H])c(C([2H])CC(=O)C(F)(F)c2ccc(Cl)cc2)c([2H])c2c1C(=O)N(C1CCC(=O)NC1=O)C2[2H]
InChIInChI=1S/C23H19ClF2N2O4/c24-16-5-3-15(4-6-16)23(25,26)19(29)9-2-13-1-7-17-14(11-13)12-28(22(17)32)18-8-10-20(30)27-21(18)31/h1,3-7,11,18H,2,8-10,12H2,(H,27,30,31)/i1D,2D,7D,11D,12D
InChIKeyOGAORUKJHIAKFI-OWYTVNFESA-N
MW465.89 g/mol
LogP3.39
Rot. Bonds6

About 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159983349) has the molecular formula C23H19ClF2N2O4 and a molecular weight of 465.89 g/mol. Its IUPAC name is 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID159983349
Molecular FormulaC23H19ClF2N2O4
Molecular Weight465.89 g/mol
Exact Mass465.13
IUPAC Name3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]c1c([2H])c(C([2H])CC(=O)C(F)(F)c2ccc(Cl)cc2)c([2H])c2c1C(=O)N(C1CCC(=O)NC1=O)C2[2H]
InChIInChI=1S/C23H19ClF2N2O4/c24-16-5-3-15(4-6-16)23(25,26)19(29)9-2-13-1-7-17-14(11-13)12-28(22(17)32)18-8-10-20(30)27-21(18)31/h1,3-7,11,18H,2,8-10,12H2,(H,27,30,31)/i1D,2D,7D,11D,12D
InChIKeyOGAORUKJHIAKFI-OWYTVNFESA-N
XLogP3.39
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-deuterio-N-[dideuterio-[3,3,4,6,7-pentadeuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 156629209
3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-1-deuteriopiperidine-2,6-dione
CID 159983441
2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 156629058
2-(4-chlorophenyl)-N-deuterio-2,2-difluoro-N-[[3,3,4-trideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindol-5-yl]methyl]acetamide
CID 156629225
2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 156629164
2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-N-deuterio-N-[dideuterio-[3,3,4,6,7-pentadeuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 156629089
2-(4-chlorophenyl)-N-deuterio-N-[[3,3-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 156628905
5-[6-[4-(4-chlorophenyl)-1,1-dideuterio-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,3,4-trideuteriopiperidine-2,6-dione
CID 159983387
3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-1,3,5-trideuteriopiperidine-2,6-dione
CID 159983336
(3R)-3-[6-[4-(4-chlorophenyl)-1,1-dideuterio-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,5-dideuteriopiperidine-2,6-dione
CID 159983312
(3R)-3-[6-[4-(4-chlorophenyl)-1,1-dideuterio-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,4-trideuteriopiperidine-2,6-dione
CID 159983309
3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-4,4,5-trideuteriopiperidine-2,6-dione
CID 159983440

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159983349) is 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]c1c([2H])c(C([2H])CC(=O)C(F)(F)c2ccc(Cl)cc2)c([2H])c2c1C(=O)N(C1CCC(=O)NC1=O)C2[2H].
What is the InChIKey of 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OGAORUKJHIAKFI-OWYTVNFESA-N. The full InChI is InChI=1S/C23H19ClF2N2O4/c24-16-5-3-15(4-6-16)23(25,26)19(29)9-2-13-1-7-17-14(11-13)12-28(22(17)32)18-8-10-20(30)27-21(18)31/h1,3-7,11,18H,2,8-10,12H2,(H,27,30,31)/i1D,2D,7D,11D,12D.
What are the key properties of 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 465.89 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-chlorophenyl)-1-deuterio-4,4-difluoro-3-oxobutyl]-1,4,5,7-tetradeuterio-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159983349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).