[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate

C20H19FN4O3 — CID 55640538

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)nn1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3/c21-17-8-6-15(7-9-17)10-11-22-19(26)14-28-20(27)18-13-25(24-23-18)12-16-4-2-1-3-5-16/h1-9,13H,10-12,14H2,(H,22,26)
InChIKeyUMYCMJBHXHDGNE-UHFFFAOYSA-N
MW382.40 g/mol
LogP1.98
Rot. Bonds8

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate (PubChem CID 55640538) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
PubChem CID55640538
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)nn1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3/c21-17-8-6-15(7-9-17)10-11-22-19(26)14-28-20(27)18-13-25(24-23-18)12-16-4-2-1-3-5-16/h1-9,13H,10-12,14H2,(H,22,26)
InChIKeyUMYCMJBHXHDGNE-UHFFFAOYSA-N
XLogP1.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 849722
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2433674
ethyl 1-{[(4-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 3237719
(1-benzyltriazol-4-yl)methyl N-cyclohexylcarbamate
CID 117823299
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
[2-(Benzylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2338042
ethyl 1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 6619469
[2-Oxo-2-(1-phenylethylamino)ethyl] 5-methylpyrazine-2-carboxylate
CID 4440417
[1-(Benzylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 18075955
CGP-47292 methyl ester
CID 22716778
Ethyl 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 67468395
1-[1-(2-Fluorophenyl)ethyl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
CID 3230990

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate (CID 55640538) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate is O=C(COC(=O)c1cn(Cc2ccccc2)nn1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The InChIKey is UMYCMJBHXHDGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c21-17-8-6-15(7-9-17)10-11-22-19(26)14-28-20(27)18-13-25(24-23-18)12-16-4-2-1-3-5-16/h1-9,13H,10-12,14H2,(H,22,26).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55640538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).