1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

C21H20F3N5O2 — CID 53335473

IUPAC1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)Cn1nnc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H20F3N5O2/c1-12-6-4-7-13(2)18(12)26-17(30)11-29-14(3)19(27-28-29)20(31)25-16-9-5-8-15(10-16)21(22,23)24/h4-10H,11H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyWWXGVAQRMGANNZ-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.11
Rot. Bonds5

About 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 53335473) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID53335473
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)Cn1nnc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H20F3N5O2/c1-12-6-4-7-13(2)18(12)26-17(30)11-29-14(3)19(27-28-29)20(31)25-16-9-5-8-15(10-16)21(22,23)24/h4-10H,11H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyWWXGVAQRMGANNZ-UHFFFAOYSA-N
XLogP4.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366030
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
5-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 15944104
1-(3,4-dimethylphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 2144863
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86885102
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 53335473) is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is Cc1cccc(C)c1NC(=O)Cn1nnc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is WWXGVAQRMGANNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12-6-4-7-13(2)18(12)26-17(30)11-29-14(3)19(27-28-29)20(31)25-16-9-5-8-15(10-16)21(22,23)24/h4-10H,11H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 53335473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).