[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C20H18F2N4O3 — CID 8981381

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)OCC(=O)Nc3ccc(F)c(F)c3)n2)c(C)c1
InChIInChI=1S/C20H18F2N4O3/c1-11-4-7-17(12(2)8-11)26-24-13(3)19(25-26)20(28)29-10-18(27)23-14-5-6-15(21)16(22)9-14/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyQFBICXYIOUGVOH-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.27
Rot. Bonds5

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8981381) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID8981381
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)OCC(=O)Nc3ccc(F)c(F)c3)n2)c(C)c1
InChIInChI=1S/C20H18F2N4O3/c1-11-4-7-17(12(2)8-11)26-24-13(3)19(25-26)20(28)29-10-18(27)23-14-5-6-15(21)16(22)9-14/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyQFBICXYIOUGVOH-UHFFFAOYSA-N
XLogP3.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980921
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8902075
N-(4-chloro-2-methylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8569599
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 2335239
N-[(3,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-N,5-dimethyltriazole-4-carboxamide
CID 55558028
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980991
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 8646640
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55400211
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825006
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290660

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 8981381) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nc(C)c(C(=O)OCC(=O)Nc3ccc(F)c(F)c3)n2)c(C)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is QFBICXYIOUGVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-11-4-7-17(12(2)8-11)26-24-13(3)19(25-26)20(28)29-10-18(27)23-14-5-6-15(21)16(22)9-14/h4-9H,10H2,1-3H3,(H,23,27).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8981381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).