N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

C20H20FN5O2 — CID 53366030

IUPACN-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C20H20FN5O2/c1-12-5-4-6-13(2)18(12)23-20(28)19-14(3)26(25-24-19)11-17(27)22-16-9-7-15(21)8-10-16/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyDWCRSPLCEKSXBO-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.23
Rot. Bonds5

About N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 53366030) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID53366030
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC NameN-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C20H20FN5O2/c1-12-5-4-6-13(2)18(12)23-20(28)19-14(3)26(25-24-19)11-17(27)22-16-9-7-15(21)8-10-16/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyDWCRSPLCEKSXBO-UHFFFAOYSA-N
XLogP3.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335059
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 53335473
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
1-[2-(2,5-difluoroanilino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365917
N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366189
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366285

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 53366030) is N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is Cc1cccc(C)c1NC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is DWCRSPLCEKSXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-12-5-4-6-13(2)18(12)23-20(28)19-14(3)26(25-24-19)11-17(27)22-16-9-7-15(21)8-10-16/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).