[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C23H23FN4O4 — CID 17468747

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O4/c1-13(2)22(30)26-18-9-5-16(6-10-18)20(29)14(3)32-23(31)21-25-15(4)28(27-21)19-11-7-17(24)8-12-19/h5-14H,1-4H3,(H,26,30)
InChIKeyAYNWMEPFJTWFNZ-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.74
Rot. Bonds7

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 17468747) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID17468747
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O4/c1-13(2)22(30)26-18-9-5-16(6-10-18)20(29)14(3)32-23(31)21-25-15(4)28(27-21)19-11-7-17(24)8-12-19/h5-14H,1-4H3,(H,26,30)
InChIKeyAYNWMEPFJTWFNZ-UHFFFAOYSA-N
XLogP3.74
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098975
(1-oxo-1-phenylpropan-2-yl) 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 42920943
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509718
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 42920958
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 43026852
[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 55442752
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098986
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 9487294
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55365891
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408025
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55998902
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 17468747) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is Cc1nc(C(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is AYNWMEPFJTWFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-13(2)22(30)26-18-9-5-16(6-10-18)20(29)14(3)32-23(31)21-25-15(4)28(27-21)19-11-7-17(24)8-12-19/h5-14H,1-4H3,(H,26,30).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 17468747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).