(3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H23F3N2O5 — CID 167591268

IUPAC(3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@@]1(N2Cc3cc(CCC(=O)C(F)(F)c4c(F)cccc4OCC)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C25H23F3N2O5/c1-2-35-19-5-3-4-17(26)22(19)25(27,28)20(31)10-7-14-6-8-16-15(12-14)13-30(24(16)34)18-9-11-21(32)29-23(18)33/h3-6,8,12,18H,2,7,9-11,13H2,1H3,(H,29,32,33)/t18-/m1/s1/i18D
InChIKeyILSMMOYGJYLDLT-UDEWCTGKSA-N
MW489.47 g/mol
LogP3.28
Rot. Bonds8

About (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167591268) has the molecular formula C25H23F3N2O5 and a molecular weight of 489.47 g/mol. Its IUPAC name is (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167591268
Molecular FormulaC25H23F3N2O5
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name(3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@@]1(N2Cc3cc(CCC(=O)C(F)(F)c4c(F)cccc4OCC)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C25H23F3N2O5/c1-2-35-19-5-3-4-17(26)22(19)25(27,28)20(31)10-7-14-6-8-16-15(12-14)13-30(24(16)34)18-9-11-21(32)29-23(18)33/h3-6,8,12,18H,2,7,9-11,13H2,1H3,(H,29,32,33)/t18-/m1/s1/i18D
InChIKeyILSMMOYGJYLDLT-UDEWCTGKSA-N
XLogP3.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(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
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
3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159904770
3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158611646
(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-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146747018
3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147491286
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
(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
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
(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
(3R)-3-deuterio-3-[7-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817485

Frequently Asked Questions

What is the IUPAC name of (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167591268) is (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H][C@@]1(N2Cc3cc(CCC(=O)C(F)(F)c4c(F)cccc4OCC)ccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ILSMMOYGJYLDLT-UDEWCTGKSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c1-2-35-19-5-3-4-17(26)22(19)25(27,28)20(31)10-7-14-6-8-16-15(12-14)13-30(24(16)34)18-9-11-21(32)29-23(18)33/h3-6,8,12,18H,2,7,9-11,13H2,1H3,(H,29,32,33)/t18-/m1/s1/i18D.
What are the key properties of (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 489.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-deuterio-3-[6-[4-(2-ethoxy-6-fluorophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167591268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).