(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

C23H19ClF2N2O4 — CID 159983347

About (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

(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 (PubChem CID 159983347) has the molecular formula C23H19ClF2N2O4 and a molecular weight of 464.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159983347
• Molecular Formula: C23H19ClF2N2O4
• Molecular Weight: 464.89 g/mol
• Exact Mass: 464.13
• IUPAC Name: (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
• SMILES: [2H]C1C(=O)N([2H])C(=O)[C@@]([2H])(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C1[2H]
• 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)/t18-/m0/s1/i8D,10D,18D/hD/t8?,10?,18-
• InChIKey: OGAORUKJHIAKFI-OSNKBOFSSA-N
• XLogP: 3.39
• TPSA: 83.55 Ų
• 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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [2H]C1C(=O)N([2H])C(=O)[C@@]([2H])(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C1[2H].

What is the InChIKey of (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?

The InChIKey is OGAORUKJHIAKFI-OSNKBOFSSA-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)/t18-/m0/s1/i8D,10D,18D/hD/t8?,10?,18-.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 159983347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).