methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate

C24H20F3N3O3 — CID 144572427

IUPACmethyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate
SMILES[H]/N=C(/c1ccc(C(=O)OC)c(N)c1)c1ccccc1NC(=O)c1c(C)cccc1C(F)(F)F
InChIInChI=1S/C24H20F3N3O3/c1-13-6-5-8-17(24(25,26)27)20(13)22(31)30-19-9-4-3-7-16(19)21(29)14-10-11-15(18(28)12-14)23(32)33-2/h3-12,29H,28H2,1-2H3,(H,30,31)/b29-21-
InChIKeyHSYLMLRRAOBRLA-ANYBSYGZSA-N
MW455.44 g/mol
LogP5.05
Rot. Bonds5

About methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate

methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate (PubChem CID 144572427) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate
PubChem CID144572427
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Namemethyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate
SMILES[H]/N=C(/c1ccc(C(=O)OC)c(N)c1)c1ccccc1NC(=O)c1c(C)cccc1C(F)(F)F
InChIInChI=1S/C24H20F3N3O3/c1-13-6-5-8-17(24(25,26)27)20(13)22(31)30-19-9-4-3-7-16(19)21(29)14-10-11-15(18(28)12-14)23(32)33-2/h3-12,29H,28H2,1-2H3,(H,30,31)/b29-21-
InChIKeyHSYLMLRRAOBRLA-ANYBSYGZSA-N
XLogP5.05
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate?
The IUPAC name of methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate (CID 144572427) is methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate.
What is the SMILES notation for methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate?
The canonical SMILES for methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate is [H]/N=C(/c1ccc(C(=O)OC)c(N)c1)c1ccccc1NC(=O)c1c(C)cccc1C(F)(F)F.
What is the InChIKey of methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate?
The InChIKey is HSYLMLRRAOBRLA-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-13-6-5-8-17(24(25,26)27)20(13)22(31)30-19-9-4-3-7-16(19)21(29)14-10-11-15(18(28)12-14)23(32)33-2/h3-12,29H,28H2,1-2H3,(H,30,31)/b29-21-.
What are the key properties of methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate?
methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate has a molecular weight of 455.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[2-[[2-methyl-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]benzoate is sourced from PubChem (CID 144572427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).