N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

C20H19F2N5O3 — CID 53366135

IUPACN-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)c(F)c2)c1C
InChIInChI=1S/C20H19F2N5O3/c1-3-30-17-7-5-4-6-16(17)24-18(28)11-27-12(2)19(25-26-27)20(29)23-13-8-9-14(21)15(22)10-13/h4-10H,3,11H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyBXGQXWDGEIHXTA-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.15
Rot. Bonds7

About N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 53366135) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID53366135
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC NameN-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)c(F)c2)c1C
InChIInChI=1S/C20H19F2N5O3/c1-3-30-17-7-5-4-6-16(17)24-18(28)11-27-12(2)19(25-26-27)20(29)23-13-8-9-14(21)15(22)10-13/h4-10H,3,11H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyBXGQXWDGEIHXTA-UHFFFAOYSA-N
XLogP3.15
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366120
1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53366130
N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365804
5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide
CID 20853662
N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide
CID 53335389
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335252
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53365933
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335329
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
1-[2-(2,5-difluoroanilino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365917

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 53366135) is N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is CCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)c(F)c2)c1C.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is BXGQXWDGEIHXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c1-3-30-17-7-5-4-6-16(17)24-18(28)11-27-12(2)19(25-26-27)20(29)23-13-8-9-14(21)15(22)10-13/h4-10H,3,11H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).