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

C22H21F2N5O4 — CID 130219446

IUPAC2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
SMILESNc1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1N
InChIInChI=1S/C22H21F2N5O4/c23-22(24,13-2-4-15(25)16(26)8-13)21(33)27-9-11-1-3-14-12(7-11)10-29(20(14)32)17-5-6-18(30)28-19(17)31/h1-4,7-8,17H,5-6,9-10,25-26H2,(H,27,33)(H,28,30,31)
InChIKeyHJXRTSUQZQBZNL-UHFFFAOYSA-N
MW457.44 g/mol
LogP1.02
Rot. Bonds5

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

2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 130219446) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
PubChem CID130219446
Molecular FormulaC22H21F2N5O4
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Name2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
SMILESNc1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1N
InChIInChI=1S/C22H21F2N5O4/c23-22(24,13-2-4-15(25)16(26)8-13)21(33)27-9-11-1-3-14-12(7-11)10-29(20(14)32)17-5-6-18(30)28-19(17)31/h1-4,7-8,17H,5-6,9-10,25-26H2,(H,27,33)(H,28,30,31)
InChIKeyHJXRTSUQZQBZNL-UHFFFAOYSA-N
XLogP1.02
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 118646938
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-(3-fluorophenyl)acetamide
CID 175954638
N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
CID 135326069
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-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide
CID 175954644
2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 166818458
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-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118647063
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 118653799

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
The IUPAC name of 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (CID 130219446) is 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
The canonical SMILES for 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is Nc1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1N.
What is the InChIKey of 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
The InChIKey is HJXRTSUQZQBZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O4/c23-22(24,13-2-4-15(25)16(26)8-13)21(33)27-9-11-1-3-14-12(7-11)10-29(20(14)32)17-5-6-18(30)28-19(17)31/h1-4,7-8,17H,5-6,9-10,25-26H2,(H,27,33)(H,28,30,31).
What are the key properties of 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?
2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 457.44 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diaminophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 130219446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).