[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate

C19H18F3N3O4 — CID 166228493

IUPAC[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(N)cc2C(F)(F)F)cc1C
InChIInChI=1S/C19H18F3N3O4/c1-10-3-5-13(7-11(10)2)24-18(28)25-16(26)9-29-17(27)14-6-4-12(23)8-15(14)19(20,21)22/h3-8H,9,23H2,1-2H3,(H2,24,25,26,28)
InChIKeyWJRZVIGKIPVYAE-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.41
Rot. Bonds4

About [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate (PubChem CID 166228493) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate
PubChem CID166228493
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(N)cc2C(F)(F)F)cc1C
InChIInChI=1S/C19H18F3N3O4/c1-10-3-5-13(7-11(10)2)24-18(28)25-16(26)9-29-17(27)14-6-4-12(23)8-15(14)19(20,21)22/h3-8H,9,23H2,1-2H3,(H2,24,25,26,28)
InChIKeyWJRZVIGKIPVYAE-UHFFFAOYSA-N
XLogP3.41
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 9477531
4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide
CID 162701109
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 27269010
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-benzamidoacetate
CID 40755424
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503502
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619845
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 27213272
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 31801651
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126215267
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380656

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate (CID 166228493) is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(N)cc2C(F)(F)F)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate?
The InChIKey is WJRZVIGKIPVYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-10-3-5-13(7-11(10)2)24-18(28)25-16(26)9-29-17(27)14-6-4-12(23)8-15(14)19(20,21)22/h3-8H,9,23H2,1-2H3,(H2,24,25,26,28).
What are the key properties of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate?
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate has a molecular weight of 409.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 166228493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).