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

C23H29F2N3O4 — CID 170314200

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(C(F)(F)C(=O)NCC2=CC3=C(CC2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C23H29F2N3O4/c1-13-2-5-16(6-3-13)23(24,25)22(32)26-11-14-4-7-17-15(10-14)12-28(21(17)31)18-8-9-19(29)27-20(18)30/h10,13,16,18H,2-9,11-12H2,1H3,(H,26,32)(H,27,29,30)
InChIKeyZVXBZBUOPVGDMA-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.23
Rot. Bonds5

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide (PubChem CID 170314200) has the molecular formula C23H29F2N3O4 and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide
PubChem CID170314200
Molecular FormulaC23H29F2N3O4
Molecular Weight449.50 g/mol
Exact Mass449.21
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(C(F)(F)C(=O)NCC2=CC3=C(CC2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C23H29F2N3O4/c1-13-2-5-16(6-3-13)23(24,25)22(32)26-11-14-4-7-17-15(10-14)12-28(21(17)31)18-8-9-19(29)27-20(18)30/h10,13,16,18H,2-9,11-12H2,1H3,(H,26,32)(H,27,29,30)
InChIKeyZVXBZBUOPVGDMA-UHFFFAOYSA-N
XLogP2.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide 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
3-(7-cyclobutyl-5-fluoro-3-oxo-3aH-isoindol-2-yl)piperidine-2,6-dione
CID 153492490
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-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide
CID 176541740
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]undecanamide
CID 70911534
(3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 134582694
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4-dihydroisoindol-4-yl]methyl]heptanamide
CID 141245438
7-(5-Aminopentyl)-2-(2,6-dioxopiperidin-3-yl)-4,5-dihydroisoindole-1,3-dione
CID 165055893

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide?
The IUPAC name of 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) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide is CC1CCC(C(F)(F)C(=O)NCC2=CC3=C(CC2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide?
The InChIKey is ZVXBZBUOPVGDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4/c1-13-2-5-16(6-3-13)23(24,25)22(32)26-11-14-4-7-17-15(10-14)12-28(21(17)31)18-8-9-19(29)27-20(18)30/h10,13,16,18H,2-9,11-12H2,1H3,(H,26,32)(H,27,29,30).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide has a molecular weight of 449.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 170314200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).