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

C22H26F2N4O5 — CID 153045207

IUPACN-[[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
SMILESCn1cc(C(F)(F)C(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)ccc1=O
InChIInChI=1S/C22H26F2N4O5/c1-27-11-14(3-7-18(27)30)22(23,24)21(33)25-9-12-2-4-15-13(8-12)10-28(20(15)32)16-5-6-17(29)26-19(16)31/h3,7,11-13,15-16H,2,4-6,8-10H2,1H3,(H,25,33)(H,26,29,31)
InChIKeyBKRGLGPOVVKVSS-UHFFFAOYSA-N
MW464.47 g/mol
LogP0.27
Rot. Bonds5

About 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

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 (PubChem CID 153045207) has the molecular formula C22H26F2N4O5 and a molecular weight of 464.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID153045207
Molecular FormulaC22H26F2N4O5
Molecular Weight464.47 g/mol
Exact Mass464.19
IUPAC NameN-[[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
SMILESCn1cc(C(F)(F)C(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)ccc1=O
InChIInChI=1S/C22H26F2N4O5/c1-27-11-14(3-7-18(27)30)22(23,24)21(33)25-9-12-2-4-15-13(8-12)10-28(20(15)32)16-5-6-17(29)26-19(16)31/h3,7,11-13,15-16H,2,4-6,8-10H2,1H3,(H,25,33)(H,26,29,31)
InChIKeyBKRGLGPOVVKVSS-UHFFFAOYSA-N
XLogP0.27
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-cyclohexyl-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoroacetamide
CID 170311892
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
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide
CID 176541740

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C(F)(F)C(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)ccc1=O.
What is the InChIKey of 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?
The InChIKey is BKRGLGPOVVKVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O5/c1-27-11-14(3-7-18(27)30)22(23,24)21(33)25-9-12-2-4-15-13(8-12)10-28(20(15)32)16-5-6-17(29)26-19(16)31/h3,7,11-13,15-16H,2,4-6,8-10H2,1H3,(H,25,33)(H,26,29,31).
What are the key properties of 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?
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 has a molecular weight of 464.47 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153045207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).