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

About 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

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 (PubChem CID 159983336) has the molecular formula C23H19ClF2N2O4 and a molecular weight of 464.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	159983336
Molecular Formula	C23H19ClF2N2O4
Molecular Weight	464.89 g/mol
Exact Mass	464.13
IUPAC Name	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
SMILES	[2H]C1CC([2H])(N2Cc3cc(C([2H])CC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N([2H])C1=O
InChI	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)/i2D,10D,18D/hD
InChIKey	OGAORUKJHIAKFI-NXGFXWDUSA-N
XLogP	3.39
TPSA	83.55 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.89
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C1CC([2H])(N2Cc3cc(C([2H])CC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N([2H])C1=O.

What is the InChIKey of 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?

The InChIKey is OGAORUKJHIAKFI-NXGFXWDUSA-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)/i2D,10D,18D/hD.

What are the key properties of 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?

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 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)-1-deuterio-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]-1,3,5-trideuteriopiperidine-2,6-dione is sourced from PubChem (CID 159983336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).