2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

C28H36F2N4O5 — CID 166048076

IUPAC2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
SMILESO=C1CCC(N2CC3CC(CNC(=O)C(F)(F)c4ccc(=O)n(CC5CCCCC5)c4)CCC3C2=O)C(=O)N1
InChIInChI=1S/C28H36F2N4O5/c29-28(30,20-7-11-24(36)33(16-20)14-17-4-2-1-3-5-17)27(39)31-13-18-6-8-21-19(12-18)15-34(26(21)38)22-9-10-23(35)32-25(22)37/h7,11,16-19,21-22H,1-6,8-10,12-15H2,(H,31,39)(H,32,35,37)
InChIKeyHUKSMZOWWCZSBJ-UHFFFAOYSA-N
MW546.62 g/mol
LogP2.32
Rot. Bonds7

About 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 166048076) has the molecular formula C28H36F2N4O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
PubChem CID166048076
Molecular FormulaC28H36F2N4O5
Molecular Weight546.62 g/mol
Exact Mass546.27
IUPAC Name2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
SMILESO=C1CCC(N2CC3CC(CNC(=O)C(F)(F)c4ccc(=O)n(CC5CCCCC5)c4)CCC3C2=O)C(=O)N1
InChIInChI=1S/C28H36F2N4O5/c29-28(30,20-7-11-24(36)33(16-20)14-17-4-2-1-3-5-17)27(39)31-13-18-6-8-21-19(12-18)15-34(26(21)38)22-9-10-23(35)32-25(22)37/h7,11,16-19,21-22H,1-6,8-10,12-15H2,(H,31,39)(H,32,35,37)
InChIKeyHUKSMZOWWCZSBJ-UHFFFAOYSA-N
XLogP2.32
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide with MolForge

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 153045207
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide
CID 170314200

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
The IUPAC name of 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (CID 166048076) is 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
The canonical SMILES for 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is O=C1CCC(N2CC3CC(CNC(=O)C(F)(F)c4ccc(=O)n(CC5CCCCC5)c4)CCC3C2=O)C(=O)N1.
What is the InChIKey of 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
The InChIKey is HUKSMZOWWCZSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O5/c29-28(30,20-7-11-24(36)33(16-20)14-17-4-2-1-3-5-17)27(39)31-13-18-6-8-21-19(12-18)15-34(26(21)38)22-9-10-23(35)32-25(22)37/h7,11,16-19,21-22H,1-6,8-10,12-15H2,(H,31,39)(H,32,35,37).
What are the key properties of 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 546.62 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)-6-oxo-3-pyridinyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 166048076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).