N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide

C21H22FN5O3 — CID 53366239

IUPACN-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H22FN5O3/c1-3-30-18-10-8-17(9-11-18)24-21(29)20-14(2)27(26-25-20)13-19(28)23-12-15-4-6-16(22)7-5-15/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyZXWFPRDKDMKJNZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.69
Rot. Bonds8

About N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide

N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 53366239) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID53366239
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC NameN-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H22FN5O3/c1-3-30-18-10-8-17(9-11-18)24-21(29)20-14(2)27(26-25-20)13-19(28)23-12-15-4-6-16(22)7-5-15/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyZXWFPRDKDMKJNZ-UHFFFAOYSA-N
XLogP2.69
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365804
N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366240
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366234
N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide
CID 53335389
N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 18160151
N'-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]oxamide
CID 2202978
5-amino-N-(4-ethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853622
N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366030
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366135
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335046
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 53366239) is N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide is CCOc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc(F)cc3)c2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is ZXWFPRDKDMKJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-3-30-18-10-8-17(9-11-18)24-21(29)20-14(2)27(26-25-20)13-19(28)23-12-15-4-6-16(22)7-5-15/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide?
N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 2.69, 8 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-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).