N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide

C23H17F3N2O6 — CID 58307202

IUPACN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4cccc(OC(F)(F)F)c4)c3C2=O)C(=O)C1
InChIInChI=1S/C23H17F3N2O6/c24-23(25,26)34-15-5-1-3-12(9-15)20(31)27-11-13-4-2-6-16-19(13)22(33)28(21(16)32)17-8-7-14(29)10-18(17)30/h1-6,9,17H,7-8,10-11H2,(H,27,31)
InChIKeyNQTWGCCLAADUCS-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.80
Rot. Bonds5

About N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide

N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 58307202) has the molecular formula C23H17F3N2O6 and a molecular weight of 474.39 g/mol. Its IUPAC name is N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID58307202
Molecular FormulaC23H17F3N2O6
Molecular Weight474.39 g/mol
Exact Mass474.10
IUPAC NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4cccc(OC(F)(F)F)c4)c3C2=O)C(=O)C1
InChIInChI=1S/C23H17F3N2O6/c24-23(25,26)34-15-5-1-3-12(9-15)20(31)27-11-13-4-2-6-16-19(13)22(33)28(21(16)32)17-8-7-14(29)10-18(17)30/h1-6,9,17H,7-8,10-11H2,(H,27,31)
InChIKeyNQTWGCCLAADUCS-UHFFFAOYSA-N
XLogP2.80
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,3-Dihydro-3-oxo-2-(tetrahydro-2H-pyran-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540282
2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540839
2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 69003776
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide
CID 2789372
3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-1H-isoindole-1-carboxamide
CID 60201083
N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
CID 508741
N-tert-butyl-5-(difluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 24968454
N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 24968455
2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943325
N-[6-[[3-(trifluoromethoxy)benzoyl]amino]hexyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510275
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67193184
3-[3-oxo-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519698

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide (CID 58307202) is N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide is O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4cccc(OC(F)(F)F)c4)c3C2=O)C(=O)C1.
What is the InChIKey of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is NQTWGCCLAADUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O6/c24-23(25,26)34-15-5-1-3-12(9-15)20(31)27-11-13-4-2-6-16-19(13)22(33)28(21(16)32)17-8-7-14(29)10-18(17)30/h1-6,9,17H,7-8,10-11H2,(H,27,31).
What are the key properties of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 474.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58307202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).