N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide

C22H20F2N4O4 — CID 175954652

IUPACN-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nc1
InChIInChI=1S/C22H20F2N4O4/c1-12-2-6-17(25-9-12)22(23,24)21(32)26-10-13-3-4-15-14(8-13)11-28(20(15)31)16-5-7-18(29)27-19(16)30/h2-4,6,8-9,16H,5,7,10-11H2,1H3,(H,26,32)(H,27,29,30)/t16-/m1/s1
InChIKeyGRFBTHLLUKYPJX-MRXNPFEDSA-N
MW442.42 g/mol
LogP1.56
Rot. Bonds5

About N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide

N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide (PubChem CID 175954652) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide
PubChem CID175954652
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC NameN-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nc1
InChIInChI=1S/C22H20F2N4O4/c1-12-2-6-17(25-9-12)22(23,24)21(32)26-10-13-3-4-15-14(8-13)11-28(20(15)31)16-5-7-18(29)27-19(16)30/h2-4,6,8-9,16H,5,7,10-11H2,1H3,(H,26,32)(H,27,29,30)/t16-/m1/s1
InChIKeyGRFBTHLLUKYPJX-MRXNPFEDSA-N
XLogP1.56
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-(3,4-dimethylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 157475579
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide
CID 175954644
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfanylphenyl)acetamide
CID 170312895
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
2-(3-chloro-4-methylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118646974
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 118646938
2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 130219446
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(3-fluorophenyl)acetamide
CID 175954638
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]acetamide
CID 118647097
N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
CID 135326069
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide
CID 118646991

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide?
The IUPAC name of 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) is N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide?
The canonical SMILES for N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide is Cc1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nc1.
What is the InChIKey of N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide?
The InChIKey is GRFBTHLLUKYPJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c1-12-2-6-17(25-9-12)22(23,24)21(32)26-10-13-3-4-15-14(8-13)11-28(20(15)31)16-5-7-18(29)27-19(16)30/h2-4,6,8-9,16H,5,7,10-11H2,1H3,(H,26,32)(H,27,29,30)/t16-/m1/s1.
What are the key properties of N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide?
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide has a molecular weight of 442.42 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 175954652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).