2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

C27H26F3N3O7S — CID 58388961

IUPAC2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C27H26F3N3O7S/c28-27(29,30)41(38,39)32-12-10-31(11-13-32)15-17-4-6-18(7-5-17)16-40-23-3-1-2-20-24(23)26(37)33(25(20)36)21-9-8-19(34)14-22(21)35/h1-7,21H,8-16H2
InChIKeyVECGUBUWDHJIKJ-UHFFFAOYSA-N
MW593.58 g/mol
LogP2.52
Rot. Bonds7

About 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 58388961) has the molecular formula C27H26F3N3O7S and a molecular weight of 593.58 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
PubChem CID58388961
Molecular FormulaC27H26F3N3O7S
Molecular Weight593.58 g/mol
Exact Mass593.14
IUPAC Name2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C27H26F3N3O7S/c28-27(29,30)41(38,39)32-12-10-31(11-13-32)15-17-4-6-18(7-5-17)16-40-23-3-1-2-20-24(23)26(37)33(25(20)36)21-9-8-19(34)14-22(21)35/h1-7,21H,8-16H2
InChIKeyVECGUBUWDHJIKJ-UHFFFAOYSA-N
XLogP2.52
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353320
3-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353412
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353508
3-(3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25015657
3-[4-({4-[(4-methylpiperazin-1-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334120
2-(2,6-Dioxopiperidin-3-yl)-4-phenoxyisoindole-1,3-dione
CID 25015581
4-[2-[2-(2-Benzyloxyethoxy)ethoxy]ethoxy]-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione
CID 147119845
4-((6-aminohexyl)oxy)-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride
CID 134812847
2-(2-Oxopiperidin-3-yl)-4-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 164622079
1H-Isoindole-1,3(2H)-dione, 4-[(8-aminooctyl)oxy]-2-(2,6-dioxo-3-piperidinyl)-
CID 121448705
4-(3-Fluoro-benzyloxy)-2-(2,6-dioxo-piperidin-3-yl)-isoindole-1,3-dione
CID 25014967
3-[7-[[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353324

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (CID 58388961) is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)cc4)c3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is VECGUBUWDHJIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O7S/c28-27(29,30)41(38,39)32-12-10-31(11-13-32)15-17-4-6-18(7-5-17)16-40-23-3-1-2-20-24(23)26(37)33(25(20)36)21-9-8-19(34)14-22(21)35/h1-7,21H,8-16H2.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 593.58 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 58388961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).