1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide

C20H19ClFN5O2 — CID 53335295

IUPAC1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1nnn(CC(=O)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C20H19ClFN5O2/c1-11-5-4-6-12(2)18(11)24-20(29)19-13(3)27(26-25-19)10-17(28)23-14-7-8-16(22)15(21)9-14/h4-9H,10H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyBFBCYKVYORNDRJ-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.89
Rot. Bonds5

About 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide

1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53335295) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53335295
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1nnn(CC(=O)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C20H19ClFN5O2/c1-11-5-4-6-12(2)18(11)24-20(29)19-13(3)27(26-25-19)10-17(28)23-14-7-8-16(22)15(21)9-14/h4-9H,10H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyBFBCYKVYORNDRJ-UHFFFAOYSA-N
XLogP3.89
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366030
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254
1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335059
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 53335473
1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366285
N-(3-chloro-4-fluorophenyl)-1-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 22516202
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335238
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 53335295) is 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide is Cc1cccc(C)c1NC(=O)c1nnn(CC(=O)Nc2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is BFBCYKVYORNDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c1-11-5-4-6-12(2)18(11)24-20(29)19-13(3)27(26-25-19)10-17(28)23-14-7-8-16(22)15(21)9-14/h4-9H,10H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide?
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 415.86 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53335295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).