3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide

C19H21F3N2O4 — CID 134010367

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)11-28-13-7-5-12(6-8-13)23-16(25)9-10-24-17(26)14-3-1-2-4-15(14)18(24)27/h5-8,14-15H,1-4,9-11H2,(H,23,25)
InChIKeyIZQHZXMWMRIGNG-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.13
Rot. Bonds6

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide (PubChem CID 134010367) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
PubChem CID134010367
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)11-28-13-7-5-12(6-8-13)23-16(25)9-10-24-17(26)14-3-1-2-4-15(14)18(24)27/h5-8,14-15H,1-4,9-11H2,(H,23,25)
InChIKeyIZQHZXMWMRIGNG-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide
CID 2710787
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
CID 9115899
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 84965874
N-(3,5-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51269851
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
2-(cyclopropylamino)-N-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 60841072
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
N-(3-acetamido-4-fluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46420998
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 8501372
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19591081

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide (CID 134010367) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide?
The InChIKey is IZQHZXMWMRIGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c20-19(21,22)11-28-13-7-5-12(6-8-13)23-16(25)9-10-24-17(26)14-3-1-2-4-15(14)18(24)27/h5-8,14-15H,1-4,9-11H2,(H,23,25).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide has a molecular weight of 398.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide is sourced from PubChem (CID 134010367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).