6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

C22H23BrF3N3O4 — CID 67138695

IUPAC6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O4.BrH/c1-4-32-19-8-13-10-28(20(26)14(13)9-15(19)21(30)27-2)11-17(29)12-5-6-18(31-3)16(7-12)22(23,24)25;/h5-9,26H,4,10-11H2,1-3H3,(H,27,30);1H/b26-20-;
InChIKeyHUXHYVUCJHHEIU-QUIVHVOCSA-N
MW530.34 g/mol
LogP4.07
Rot. Bonds7

About 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67138695) has the molecular formula C22H23BrF3N3O4 and a molecular weight of 530.34 g/mol. Its IUPAC name is 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
PubChem CID67138695
Molecular FormulaC22H23BrF3N3O4
Molecular Weight530.34 g/mol
Exact Mass529.08
IUPAC Name6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O4.BrH/c1-4-32-19-8-13-10-28(20(26)14(13)9-15(19)21(30)27-2)11-17(29)12-5-6-18(31-3)16(7-12)22(23,24)25;/h5-9,26H,4,10-11H2,1-3H3,(H,27,30);1H/b26-20-;
InChIKeyHUXHYVUCJHHEIU-QUIVHVOCSA-N
XLogP4.07
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67137259
6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide
CID 69458584
2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67136951
[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate
CID 67139590
2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67136752
methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate
CID 67138457
2-[2-[3-tert-butyl-4-(propylcarbamoyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 150073407
2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910000
5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
CID 67136949
6-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pyridine-3-carboxylic acid
CID 67136713
6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide
CID 69460584
[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate
CID 87284724

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The IUPAC name of 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (CID 67138695) is 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.
What is the SMILES notation for 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The canonical SMILES for 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OC)c(C(F)(F)F)c1.
What is the InChIKey of 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The InChIKey is HUXHYVUCJHHEIU-QUIVHVOCSA-N. The full InChI is InChI=1S/C22H22F3N3O4.BrH/c1-4-32-19-8-13-10-28(20(26)14(13)9-15(19)21(30)27-2)11-17(29)12-5-6-18(31-3)16(7-12)22(23,24)25;/h5-9,26H,4,10-11H2,1-3H3,(H,27,30);1H/b26-20-;.
What are the key properties of 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 530.34 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67138695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).