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

C17H17F3N2O3 — CID 4784508

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)10-4-3-5-11(8-10)21-14(23)9-22-15(24)12-6-1-2-7-13(12)16(22)25/h3-5,8,12-13H,1-2,6-7,9H2,(H,21,23)
InChIKeyRVTFKJAXPSMPNL-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.82
Rot. Bonds3

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

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4784508) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4784508
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)10-4-3-5-11(8-10)21-14(23)9-22-15(24)12-6-1-2-7-13(12)16(22)25/h3-5,8,12-13H,1-2,6-7,9H2,(H,21,23)
InChIKeyRVTFKJAXPSMPNL-UHFFFAOYSA-N
XLogP2.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ropinirole
CID 5095
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-N-P-tolyl-acetamide
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2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
CID 223985
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
ST50052723
CID 721301
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CID 445368
1-(m-Trifluorophenyl)piperazine, 9
CID 42618270
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(2-isopropyl-phenyl)-acetamide
CID 680595
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylbutanamide
CID 744549
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
1-(m-Trifluorophenyl)piperazine, 3
CID 42618268
1-(m-Trifluorophenyl)piperazine, 11
CID 42618272

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4784508) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RVTFKJAXPSMPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c18-17(19,20)10-4-3-5-11(8-10)21-14(23)9-22-15(24)12-6-1-2-7-13(12)16(22)25/h3-5,8,12-13H,1-2,6-7,9H2,(H,21,23).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 354.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4784508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).