2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate

C26H29F3N2O3 — CID 175690119

IUPAC2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate
SMILESCCN1CCC(c2ccc(-c3cc4c(c(C(F)(F)F)c3)CN(CCOC(C)=O)C4=O)cc2)CC1
InChIInChI=1S/C26H29F3N2O3/c1-3-30-10-8-20(9-11-30)18-4-6-19(7-5-18)21-14-22-23(24(15-21)26(27,28)29)16-31(25(22)33)12-13-34-17(2)32/h4-7,14-15,20H,3,8-13,16H2,1-2H3
InChIKeyZUAGDKCCKFDJBM-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.09
Rot. Bonds6

About 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate

2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate (PubChem CID 175690119) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate
PubChem CID175690119
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate
SMILESCCN1CCC(c2ccc(-c3cc4c(c(C(F)(F)F)c3)CN(CCOC(C)=O)C4=O)cc2)CC1
InChIInChI=1S/C26H29F3N2O3/c1-3-30-10-8-20(9-11-30)18-4-6-19(7-5-18)21-14-22-23(24(15-21)26(27,28)29)16-31(25(22)33)12-13-34-17(2)32/h4-7,14-15,20H,3,8-13,16H2,1-2H3
InChIKeyZUAGDKCCKFDJBM-UHFFFAOYSA-N
XLogP5.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate with MolForge

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Related Compounds

3-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide
CID 50943091
2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943478
2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943479
2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carboxamide
CID 73776799
2-(4-Morpholin-4-yl-4-oxo-butyl)-isoindole-1,3-dione
CID 582363
2-[2-(Cyclohex-1-EN-1-YL)ethyl]-5-(3-methylpiperidine-1-carbonyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 3589270
2-(2-methoxyethyl)-7-[oxo-(4-propyl-1-piperazinyl)methyl]-3H-isoindol-1-one
CID 5308391
Ethyl 4-(7-{[(4-methylphenyl)methyl]carbamoyl}-1-oxo-2,3-dihydro-1H-isoindol-2-YL)piperidine-1-carboxylate
CID 5309591
Ethyl 1-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)piperidine-4-carboxylate
CID 25162418
4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-N,2-dimethylbenzamide
CID 137658285
2-(9-Morpholin-4-yl-9-oxononyl)isoindole-1,3-dione
CID 1928493
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4391673

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate?
The IUPAC name of 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate (CID 175690119) is 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate is CCN1CCC(c2ccc(-c3cc4c(c(C(F)(F)F)c3)CN(CCOC(C)=O)C4=O)cc2)CC1.
What is the InChIKey of 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate?
The InChIKey is ZUAGDKCCKFDJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-3-30-10-8-20(9-11-30)18-4-6-19(7-5-18)21-14-22-23(24(15-21)26(27,28)29)16-31(25(22)33)12-13-34-17(2)32/h4-7,14-15,20H,3,8-13,16H2,1-2H3.
What are the key properties of 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate?
2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate has a molecular weight of 474.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate is sourced from PubChem (CID 175690119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).