methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate

C16H13F3N2O4 — CID 122424116

IUPACmethyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c(N)c1
InChIInChI=1S/C16H13F3N2O4/c1-24-15(23)10-4-7-13(12(20)8-10)21-14(22)9-2-5-11(6-3-9)25-16(17,18)19/h2-8H,20H2,1H3,(H,21,22)
InChIKeyAGQIJTYTQATRAD-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.21
Rot. Bonds4

About methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate

methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate (PubChem CID 122424116) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
PubChem CID122424116
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Namemethyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c(N)c1
InChIInChI=1S/C16H13F3N2O4/c1-24-15(23)10-4-7-13(12(20)8-10)21-14(22)9-2-5-11(6-3-9)25-16(17,18)19/h2-8H,20H2,1H3,(H,21,22)
InChIKeyAGQIJTYTQATRAD-UHFFFAOYSA-N
XLogP3.21
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 63117294
methyl 3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 4963798
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
N-(5-chloro-2-methylphenyl)-4-(trifluoromethoxy)benzamide
CID 2107466
methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate
CID 99793528
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
N-(5-bromo-2-methoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 55905383
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-(trifluoromethoxy)benzamide
CID 55891215
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
CID 110480525
5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
CID 45345893

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate (CID 122424116) is methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
The InChIKey is AGQIJTYTQATRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c1-24-15(23)10-4-7-13(12(20)8-10)21-14(22)9-2-5-11(6-3-9)25-16(17,18)19/h2-8H,20H2,1H3,(H,21,22).
What are the key properties of methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate has a molecular weight of 354.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 122424116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).