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

C23H19ClF2N2O4 — CID 159983403

IUPAC3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione
SMILES[2H]C1C([2H])([2H])C(=O)NC(=O)C1([2H])N1Cc2cc(CCC(=O)C(F)(F)c3ccc(Cl)cc3)ccc2C1=O
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)/i8D,10D2,18D
InChIKeyOGAORUKJHIAKFI-UMKBBKAYSA-N
MW464.89 g/mol
LogP3.39
Rot. Bonds6

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

3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione (PubChem CID 159983403) has the molecular formula C23H19ClF2N2O4 and a molecular weight of 464.89 g/mol. Its IUPAC name is 3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione
PubChem CID159983403
Molecular FormulaC23H19ClF2N2O4
Molecular Weight464.89 g/mol
Exact Mass464.13
IUPAC Name3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione
SMILES[2H]C1C([2H])([2H])C(=O)NC(=O)C1([2H])N1Cc2cc(CCC(=O)C(F)(F)c3ccc(Cl)cc3)ccc2C1=O
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)/i8D,10D2,18D
InChIKeyOGAORUKJHIAKFI-UMKBBKAYSA-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 ≤ 500464.89
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)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione with MolForge

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Related Compounds

(3S)-3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-1,3,4,5-tetradeuteriopiperidine-2,6-dione
CID 159983347
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)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-4,4,5-trideuteriopiperidine-2,6-dione
CID 159983440
(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
(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
(3S)-3-[6-[4-(4-chlorophenyl)-1,1-dideuterio-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-1,3,4-trideuteriopiperidine-2,6-dione
CID 159983394
2-(4-chlorophenyl)-N-deuterio-2,2-difluoro-N-[[1-oxo-2-[(3R)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]-3H-isoindol-5-yl]methyl]acetamide
CID 156628900
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
2-(4-chlorophenyl)-N-deuterio-N-[[2-[(3R)-3,5-dideuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 156629053
2-(4-chlorophenyl)-N-deuterio-2,2-difluoro-N-[[1-oxo-2-(1,3,4-trideuterio-2,6-dioxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]acetamide
CID 156629144
2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 156628980
3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158611646

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione (CID 159983403) is 3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione is [2H]C1C([2H])([2H])C(=O)NC(=O)C1([2H])N1Cc2cc(CCC(=O)C(F)(F)c3ccc(Cl)cc3)ccc2C1=O.
What is the InChIKey of 3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione?
The InChIKey is OGAORUKJHIAKFI-UMKBBKAYSA-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)/i8D,10D2,18D.
What are the key properties of 3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione?
3-[6-[4-(4-chlorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione has a molecular weight of 464.89 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)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-3,4,5,5-tetradeuteriopiperidine-2,6-dione is sourced from PubChem (CID 159983403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).