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

C17H23F3N2O3 — CID 55526270

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H23F3N2O3/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/h10-13H,1-9H2,(H,21,23)
InChIKeyMBNPGLCUWZIVQZ-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.40
Rot. Bonds3

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

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide (PubChem CID 55526270) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
PubChem CID55526270
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H23F3N2O3/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/h10-13H,1-9H2,(H,21,23)
InChIKeyMBNPGLCUWZIVQZ-UHFFFAOYSA-N
XLogP2.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.40
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

2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 55523413
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-piperidin-3-ylacetamide
CID 119428298
2-(4-aminopiperidin-1-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 79322864
4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230156
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(cyclopentylcarbamoyl)acetamide
CID 2708167
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 18169395
2-(tetrazol-1-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]acetamide
CID 94151419
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 18169394
2-(4-fluorophenyl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 47021134
2-amino-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl]acetamide
CID 60849623
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906852
2-(1-hydroxycyclopentyl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 111430402

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)cyclohexyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide (CID 55526270) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]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)cyclohexyl]acetamide?
The InChIKey is MBNPGLCUWZIVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/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/h10-13H,1-9H2,(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)cyclohexyl]acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide has a molecular weight of 360.38 g/mol, XLogP of 2.40, 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)cyclohexyl]acetamide is sourced from PubChem (CID 55526270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).