3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H27F2N3O4 — CID 146747018

IUPAC3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)c1ccc(C(F)(F)C(=O)CCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1
InChIInChI=1S/C26H27F2N3O4/c1-25(2,3)17-6-9-20(29-13-17)26(27,28)21(32)10-5-15-4-7-18-16(12-15)14-31(24(18)35)19-8-11-22(33)30-23(19)34/h4,6-7,9,12-13,19H,5,8,10-11,14H2,1-3H3,(H,30,33,34)
InChIKeyRMEYCUBAMJDZDI-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.43
Rot. Bonds6

About 3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146747018) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is 3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146747018
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)c1ccc(C(F)(F)C(=O)CCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1
InChIInChI=1S/C26H27F2N3O4/c1-25(2,3)17-6-9-20(29-13-17)26(27,28)21(32)10-5-15-4-7-18-16(12-15)14-31(24(18)35)19-8-11-22(33)30-23(19)34/h4,6-7,9,12-13,19H,5,8,10-11,14H2,1-3H3,(H,30,33,34)
InChIKeyRMEYCUBAMJDZDI-UHFFFAOYSA-N
XLogP3.43
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158611646
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide
CID 175954652
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-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147491286
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-fluoro-2-pyridinyl)acetamide
CID 118647079
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide
CID 175954644
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
3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 152811817
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfanylphenyl)acetamide
CID 170312895
2-(3,4-dimethylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 157475579
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157417457

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)c1ccc(C(F)(F)C(=O)CCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1.
What is the InChIKey of 3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RMEYCUBAMJDZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-25(2,3)17-6-9-20(29-13-17)26(27,28)21(32)10-5-15-4-7-18-16(12-15)14-31(24(18)35)19-8-11-22(33)30-23(19)34/h4,6-7,9,12-13,19H,5,8,10-11,14H2,1-3H3,(H,30,33,34).
What are the key properties of 3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 483.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146747018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).