2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide

C20H22F3N3O4 — CID 43015781

IUPAC2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)11-24-17(28)14-7-3-4-8-15(14)25-16(27)9-10-26-18(29)12-5-1-2-6-13(12)19(26)30/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,24,28)(H,25,27)
InChIKeyRYNYCALOUHWTDR-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.48
Rot. Bonds6

About 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide

2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 43015781) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID43015781
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)11-24-17(28)14-7-3-4-8-15(14)25-16(27)9-10-26-18(29)12-5-1-2-6-13(12)19(26)30/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,24,28)(H,25,27)
InChIKeyRYNYCALOUHWTDR-UHFFFAOYSA-N
XLogP2.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide 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-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
CID 9467589
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 2710467
2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 26686954
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-(2-methoxyethyl)benzamide
CID 19916413
N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride
CID 120603377
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetylphenyl)propanamide
CID 9120134
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2678790
1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
CID 9468653
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide
CID 98367764

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide (CID 43015781) is 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide is O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is RYNYCALOUHWTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c21-20(22,23)11-24-17(28)14-7-3-4-8-15(14)25-16(27)9-10-26-18(29)12-5-1-2-6-13(12)19(26)30/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,24,28)(H,25,27).
What are the key properties of 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 425.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 43015781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).