N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide

C21H23F2N3O4 — CID 24981022

IUPACN-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H23F2N3O4/c1-2-25(12-17(27)24-19-15(22)8-5-9-16(19)23)18(28)10-11-26-20(29)13-6-3-4-7-14(13)21(26)30/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3,(H,24,27)
InChIKeyQHVXVRKOPYWVRA-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.09
Rot. Bonds7

About N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide

N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide (PubChem CID 24981022) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide
PubChem CID24981022
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC NameN-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H23F2N3O4/c1-2-25(12-17(27)24-19-15(22)8-5-9-16(19)23)18(28)10-11-26-20(29)13-6-3-4-7-14(13)21(26)30/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3,(H,24,27)
InChIKeyQHVXVRKOPYWVRA-UHFFFAOYSA-N
XLogP2.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylpropanamide
CID 119266607
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylacetamide
CID 51508427
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 8779212
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-phenoxybutanamide
CID 25161505
N-(2,6-difluorophenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98394477
2-(2,4-dichlorophenyl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylacetamide
CID 38369391
4-chloro-N-[4-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-4-oxobutyl]benzamide
CID 24981133
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 8501081
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-fluorophenyl)propanamide
CID 7900172
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 7733058
N-(2,6-difluorophenyl)-2-[ethyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
CID 24980070
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide
CID 18079331

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide?
The IUPAC name of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide (CID 24981022) is N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide.
What is the SMILES notation for N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide?
The canonical SMILES for N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide is CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide?
The InChIKey is QHVXVRKOPYWVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-2-25(12-17(27)24-19-15(22)8-5-9-16(19)23)18(28)10-11-26-20(29)13-6-3-4-7-14(13)21(26)30/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3,(H,24,27).
What are the key properties of N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide?
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide has a molecular weight of 419.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide is sourced from PubChem (CID 24981022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).