1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide

C26H25F2N3O3 — CID 15945496

IUPAC1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
SMILESCOCCN1C(=O)c2cc(C(=O)Nc3ccc(C)c(F)c3)ccc2C1Nc1ccc(C)c(F)c1
InChIInChI=1S/C26H25F2N3O3/c1-15-4-7-18(13-22(15)27)29-24-20-9-6-17(12-21(20)26(33)31(24)10-11-34-3)25(32)30-19-8-5-16(2)23(28)14-19/h4-9,12-14,24,29H,10-11H2,1-3H3,(H,30,32)
InChIKeyVMZHUFIWIKMHJQ-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.05
Rot. Bonds7

About 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide

1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide (PubChem CID 15945496) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
PubChem CID15945496
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Name1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
SMILESCOCCN1C(=O)c2cc(C(=O)Nc3ccc(C)c(F)c3)ccc2C1Nc1ccc(C)c(F)c1
InChIInChI=1S/C26H25F2N3O3/c1-15-4-7-18(13-22(15)27)29-24-20-9-6-17(12-21(20)26(33)31(24)10-11-34-3)25(32)30-19-8-5-16(2)23(28)14-19/h4-9,12-14,24,29H,10-11H2,1-3H3,(H,30,32)
InChIKeyVMZHUFIWIKMHJQ-UHFFFAOYSA-N
XLogP5.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
The IUPAC name of 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide (CID 15945496) is 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide.
What is the SMILES notation for 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
The canonical SMILES for 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide is COCCN1C(=O)c2cc(C(=O)Nc3ccc(C)c(F)c3)ccc2C1Nc1ccc(C)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
The InChIKey is VMZHUFIWIKMHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-15-4-7-18(13-22(15)27)29-24-20-9-6-17(12-21(20)26(33)31(24)10-11-34-3)25(32)30-19-8-5-16(2)23(28)14-19/h4-9,12-14,24,29H,10-11H2,1-3H3,(H,30,32).
What are the key properties of 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylanilino)-N-(3-fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide is sourced from PubChem (CID 15945496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).