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

C23H17F3N2O6 — CID 58307172

IUPACN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(OC(F)(F)F)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C23H17F3N2O6/c24-23(25,26)34-15-7-4-12(5-8-15)20(31)27-11-13-2-1-3-16-19(13)22(33)28(21(16)32)17-9-6-14(29)10-18(17)30/h1-5,7-8,17H,6,9-11H2,(H,27,31)
InChIKeyHQUMLRPRMDEYLR-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.80
Rot. Bonds5

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

N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 58307172) 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]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide
PubChem CID58307172
Molecular FormulaC23H17F3N2O6
Molecular Weight474.39 g/mol
Exact Mass474.10
IUPAC NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(OC(F)(F)F)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C23H17F3N2O6/c24-23(25,26)34-15-7-4-12(5-8-15)20(31)27-11-13-2-1-3-16-19(13)22(33)28(21(16)32)17-9-6-14(29)10-18(17)30/h1-5,7-8,17H,6,9-11H2,(H,27,31)
InChIKeyHQUMLRPRMDEYLR-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
3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540283
tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 44540374
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540470
2-(2-morpholin-4-ylethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540656
tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 44540754
2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540839
2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543890
2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543891
2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544123
2-(4,4-difluorocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 69003776

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide (CID 58307172) is N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide is O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(OC(F)(F)F)cc4)c3C2=O)C(=O)C1.
What is the InChIKey of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is HQUMLRPRMDEYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O6/c24-23(25,26)34-15-7-4-12(5-8-15)20(31)27-11-13-2-1-3-16-19(13)22(33)28(21(16)32)17-9-6-14(29)10-18(17)30/h1-5,7-8,17H,6,9-11H2,(H,27,31).
What are the key properties of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(trifluoromethoxy)benzamide?
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-4-(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]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58307172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).