5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide

C21H25ClF3N3O5 — CID 165399137

IUPAC5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide
SMILESCOCCOCCN(C)C(=O)/C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)=N\C=O
InChIInChI=1S/C21H25ClF3N3O5/c1-27(5-6-33-8-7-32-2)20(31)18(26-13-29)3-4-19(30)28-11-14-9-16(21(23,24)25)17(22)10-15(14)12-28/h9-10,13H,3-8,11-12H2,1-2H3/b26-18-
InChIKeyOXKHEBJLVUPONG-ITYLOYPMSA-N
MW491.89 g/mol
LogP2.70
Rot. Bonds11

About 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide

5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide (PubChem CID 165399137) has the molecular formula C21H25ClF3N3O5 and a molecular weight of 491.89 g/mol. Its IUPAC name is 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide
PubChem CID165399137
Molecular FormulaC21H25ClF3N3O5
Molecular Weight491.89 g/mol
Exact Mass491.14
IUPAC Name5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide
SMILESCOCCOCCN(C)C(=O)/C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)=N\C=O
InChIInChI=1S/C21H25ClF3N3O5/c1-27(5-6-33-8-7-32-2)20(31)18(26-13-29)3-4-19(30)28-11-14-9-16(21(23,24)25)17(22)10-15(14)12-28/h9-10,13H,3-8,11-12H2,1-2H3/b26-18-
InChIKeyOXKHEBJLVUPONG-ITYLOYPMSA-N
XLogP2.70
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.89
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane
CID 165399084
(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid
CID 165399088
(E)-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1-[[2,2-dimethylpropanoyl(methyl)amino]methyl-methylamino]-1,5-dioxopentan-2-ylidene]-formyl-sulfanylazanium
CID 165399090
[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine
CID 165399103
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane
CID 165399136
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-1-methyl-3-(2-morpholin-4-ylethyl)imidazol-1-ium-2,4-dione
CID 165399148
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide;methoxymethyl(methyl)azanide;tungsten
CID 165399149
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione
CID 165399085
(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea
CID 165399089
[5-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium
CID 165399104
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate
CID 165399109
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide
CID 165399150

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide?
The IUPAC name of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide (CID 165399137) is 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide is COCCOCCN(C)C(=O)/C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)=N\C=O.
What is the InChIKey of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide?
The InChIKey is OXKHEBJLVUPONG-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H25ClF3N3O5/c1-27(5-6-33-8-7-32-2)20(31)18(26-13-29)3-4-19(30)28-11-14-9-16(21(23,24)25)17(22)10-15(14)12-28/h9-10,13H,3-8,11-12H2,1-2H3/b26-18-.
What are the key properties of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide?
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide has a molecular weight of 491.89 g/mol, XLogP of 2.70, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 165399137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).