(3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167594442) has the molecular formula C25H21F5N2O4 and a molecular weight of 509.45 g/mol. Its IUPAC name is (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	(3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	167594442
Molecular Formula	C25H21F5N2O4
Molecular Weight	509.45 g/mol
Exact Mass	509.15
IUPAC Name	(3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	[2H][C@]1(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(C)cc4C(F)(F)F)ccc3C2=O)CCC(=O)NC1=O
InChI	InChI=1S/C25H21F5N2O4/c1-13-2-6-17(18(10-13)25(28,29)30)24(26,27)20(33)8-4-14-3-5-16-15(11-14)12-32(23(16)36)19-7-9-21(34)31-22(19)35/h2-3,5-6,10-11,19H,4,7-9,12H2,1H3,(H,31,34,35)/t19-/m0/s1/i19D
InChIKey	IWBNBGJDZJQSAU-MDGSFACESA-N
XLogP	4.07
TPSA	83.55 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	4.07
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 (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167594442) is (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H][C@]1(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(C)cc4C(F)(F)F)ccc3C2=O)CCC(=O)NC1=O.

What is the InChIKey of (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IWBNBGJDZJQSAU-MDGSFACESA-N. The full InChI is InChI=1S/C25H21F5N2O4/c1-13-2-6-17(18(10-13)25(28,29)30)24(26,27)20(33)8-4-14-3-5-16-15(11-14)12-32(23(16)36)19-7-9-21(34)31-22(19)35/h2-3,5-6,10-11,19H,4,7-9,12H2,1H3,(H,31,34,35)/t19-/m0/s1/i19D.

What are the key properties of (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-deuterio-3-[6-[4,4-difluoro-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167594442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).