4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide

C21H18F6N4O3 — CID 134470397

IUPAC4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCCc1nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1CC
InChIInChI=1S/C21H18F6N4O3/c1-3-17-29-31(20(33)30(17)4-2)15-9-16(34-10-21(25,26)27)11(8-14(15)24)19(32)28-18-12(22)6-5-7-13(18)23/h5-9H,3-4,10H2,1-2H3,(H,28,32)
InChIKeyAJJXPFLCUMAZAR-UHFFFAOYSA-N
MW488.39 g/mol
LogP4.23
Rot. Bonds7

About 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide

4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 134470397) has the molecular formula C21H18F6N4O3 and a molecular weight of 488.39 g/mol. Its IUPAC name is 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
PubChem CID134470397
Molecular FormulaC21H18F6N4O3
Molecular Weight488.39 g/mol
Exact Mass488.13
IUPAC Name4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCCc1nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1CC
InChIInChI=1S/C21H18F6N4O3/c1-3-17-29-31(20(33)30(17)4-2)15-9-16(34-10-21(25,26)27)11(8-14(15)24)19(32)28-18-12(22)6-5-7-13(18)23/h5-9H,3-4,10H2,1-2H3,(H,28,32)
InChIKeyAJJXPFLCUMAZAR-UHFFFAOYSA-N
XLogP4.23
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-difluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470286
N-(2,6-difluorophenyl)-4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470197
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470196
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470393
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134473932
4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134469802
4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469897
1-[4-[(2,6-difluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134470328
2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
CID 134469928
N-(2,6-difluorophenyl)-4-[4-ethyl-3-(methylsulfonimidoyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 175292906
1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 142335828
4-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381399

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide (CID 134470397) is 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide is CCc1nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1CC.
What is the InChIKey of 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is AJJXPFLCUMAZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O3/c1-3-17-29-31(20(33)30(17)4-2)15-9-16(34-10-21(25,26)27)11(8-14(15)24)19(32)28-18-12(22)6-5-7-13(18)23/h5-9H,3-4,10H2,1-2H3,(H,28,32).
What are the key properties of 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide?
4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 488.39 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 134470397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).