[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C20H18ClFN4O3 — CID 46684915

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H18ClFN4O3/c1-25(10-16-17(21)3-2-4-18(16)22)19(27)11-29-20(28)15-7-5-14(6-8-15)9-26-13-23-12-24-26/h2-8,12-13H,9-11H2,1H3
InChIKeySKNZAJPIISZJHW-UHFFFAOYSA-N
MW416.84 g/mol
LogP2.93
Rot. Bonds7

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 46684915) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID46684915
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H18ClFN4O3/c1-25(10-16-17(21)3-2-4-18(16)22)19(27)11-29-20(28)15-7-5-14(6-8-15)9-26-13-23-12-24-26/h2-8,12-13H,9-11H2,1H3
InChIKeySKNZAJPIISZJHW-UHFFFAOYSA-N
XLogP2.93
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate with MolForge

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 55315127
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46608995
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30474693
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158295
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314998
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18158284
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18080513
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 55325082
[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55483961

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 46684915) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is SKNZAJPIISZJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-25(10-16-17(21)3-2-4-18(16)22)19(27)11-29-20(28)15-7-5-14(6-8-15)9-26-13-23-12-24-26/h2-8,12-13H,9-11H2,1H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 416.84 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 46684915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).