3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide

C15H20F3N3O4 — CID 55812592

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C15H20F3N3O4/c16-15(17,18)8-20-12(23)7-19-11(22)5-6-21-13(24)9-3-1-2-4-10(9)14(21)25/h9-10H,1-8H2,(H,19,22)(H,20,23)
InChIKeyKUCZWSIIGXKJLN-UHFFFAOYSA-N
MW363.34 g/mol
LogP0.35
Rot. Bonds6

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

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide (PubChem CID 55812592) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
PubChem CID55812592
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C15H20F3N3O4/c16-15(17,18)8-20-12(23)7-19-11(22)5-6-21-13(24)9-3-1-2-4-10(9)14(21)25/h9-10H,1-8H2,(H,19,22)(H,20,23)
InChIKeyKUCZWSIIGXKJLN-UHFFFAOYSA-N
XLogP0.35
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 50.35
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 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide (CID 55812592) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
The InChIKey is KUCZWSIIGXKJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c16-15(17,18)8-20-12(23)7-19-11(22)5-6-21-13(24)9-3-1-2-4-10(9)14(21)25/h9-10H,1-8H2,(H,19,22)(H,20,23).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide has a molecular weight of 363.34 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 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-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide is sourced from PubChem (CID 55812592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).