1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide

C21H22FN5O2 — CID 53335460

IUPAC1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2C)cc1F
InChIInChI=1S/C21H22FN5O2/c1-12-8-9-16(10-17(12)22)23-21(29)20-15(4)27(26-25-20)11-18(28)24-19-13(2)6-5-7-14(19)3/h5-10H,11H2,1-4H3,(H,23,29)(H,24,28)
InChIKeyVHTIVZVRNCYZAC-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.54
Rot. Bonds5

About 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide

1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53335460) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53335460
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2C)cc1F
InChIInChI=1S/C21H22FN5O2/c1-12-8-9-16(10-17(12)22)23-21(29)20-15(4)27(26-25-20)11-18(28)24-19-13(2)6-5-7-14(19)3/h5-10H,11H2,1-4H3,(H,23,29)(H,24,28)
InChIKeyVHTIVZVRNCYZAC-UHFFFAOYSA-N
XLogP3.54
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295
N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366030
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 53335473
N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365804
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
N-(3,4-difluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366155
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9435782

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide (CID 53335460) is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2C)cc1F.
What is the InChIKey of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is VHTIVZVRNCYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-12-8-9-16(10-17(12)22)23-21(29)20-15(4)27(26-25-20)11-18(28)24-19-13(2)6-5-7-14(19)3/h5-10H,11H2,1-4H3,(H,23,29)(H,24,28).
What are the key properties of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.54, 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]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53335460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).