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2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

C22H18ClF2N3O4 — CID 156628980

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
SMILES[2H]C(c1ccc2c(c1)CN(C1([2H])CCC(=O)NC1=O)C2=O)N([2H])C(=O)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF2N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1-6,9,17H,7-8,10-11H2,(H,26,32)(H,27,29,30)/i10D,17D/hD
InChIKeyPWBHUSLMHZLGRN-BCFLYJOYSA-N
MW464.87 g/mol
LogP2.51
Rot. Bonds5

About 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 156628980) has the molecular formula C22H18ClF2N3O4 and a molecular weight of 464.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
PubChem CID156628980
Molecular FormulaC22H18ClF2N3O4
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Name2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
SMILES[2H]C(c1ccc2c(c1)CN(C1([2H])CCC(=O)NC1=O)C2=O)N([2H])C(=O)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF2N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1-6,9,17H,7-8,10-11H2,(H,26,32)(H,27,29,30)/i10D,17D/hD
InChIKeyPWBHUSLMHZLGRN-BCFLYJOYSA-N
XLogP2.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (CID 156628980) is 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is [2H]C(c1ccc2c(c1)CN(C1([2H])CCC(=O)NC1=O)C2=O)N([2H])C(=O)C(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
The InChIKey is PWBHUSLMHZLGRN-BCFLYJOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1-6,9,17H,7-8,10-11H2,(H,26,32)(H,27,29,30)/i10D,17D/hD.
What are the key properties of 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 464.87 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-deuterio-N-[deuterio-[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 156628980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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