N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

C21H22FN5O3 — CID 53365804

IUPACN-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(F)c3)c2C)cc1
InChIInChI=1S/C21H22FN5O3/c1-4-30-17-9-7-15(8-10-17)24-21(29)20-14(3)27(26-25-20)12-19(28)23-16-6-5-13(2)18(22)11-16/h5-11H,4,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyDMGSXOMOSPDHNO-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.32
Rot. Bonds7

About N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 53365804) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID53365804
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC NameN-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(F)c3)c2C)cc1
InChIInChI=1S/C21H22FN5O3/c1-4-30-17-9-7-15(8-10-17)24-21(29)20-14(3)27(26-25-20)12-19(28)23-16-6-5-13(2)18(22)11-16/h5-11H,4,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyDMGSXOMOSPDHNO-UHFFFAOYSA-N
XLogP3.32
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366239
N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366135
N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide
CID 53335389
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335046
N-(3,4-difluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366155
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
4-ethoxy-N-(3-fluoro-4-methylphenyl)benzamide
CID 2969739

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 53365804) is N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(F)c3)c2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is DMGSXOMOSPDHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-4-30-17-9-7-15(8-10-17)24-21(29)20-14(3)27(26-25-20)12-19(28)23-16-6-5-13(2)18(22)11-16/h5-11H,4,12H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53365804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).