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

C21H19F6N5O4S — CID 175292906

IUPACN-(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
SMILES[H]N=S(C)(=O)c1nn(-c2cc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1CC
InChIInChI=1S/C21H19F6N5O4S/c1-4-31-19(37(3,28)35)30-32(20(31)34)15-9-16(36-10(2)21(25,26)27)11(8-14(15)24)18(33)29-17-12(22)6-5-7-13(17)23/h5-10,28H,4H2,1-3H3,(H,29,33)
InChIKeyLOVCQMFYBZCNLK-UHFFFAOYSA-N
MW551.47 g/mol
LogP4.09
Rot. Bonds7

About 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

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 (PubChem CID 175292906) has the molecular formula C21H19F6N5O4S and a molecular weight of 551.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID175292906
Molecular FormulaC21H19F6N5O4S
Molecular Weight551.47 g/mol
Exact Mass551.11
IUPAC NameN-(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
SMILES[H]N=S(C)(=O)c1nn(-c2cc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1CC
InChIInChI=1S/C21H19F6N5O4S/c1-4-31-19(37(3,28)35)30-32(20(31)34)15-9-16(36-10(2)21(25,26)27)11(8-14(15)24)18(33)29-17-12(22)6-5-7-13(17)23/h5-10,28H,4H2,1-3H3,(H,29,33)
InChIKeyLOVCQMFYBZCNLK-UHFFFAOYSA-N
XLogP4.09
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-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
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470391
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 134474142
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-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473929
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470281
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
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473931
(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 175713564
N-(2-chloro-6-fluorophenyl)-4-[4-cyclopropyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470310
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]N=S(C)(=O)c1nn(-c2cc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1CC.
What is the InChIKey of 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?
The InChIKey is LOVCQMFYBZCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N5O4S/c1-4-31-19(37(3,28)35)30-32(20(31)34)15-9-16(36-10(2)21(25,26)27)11(8-14(15)24)18(33)29-17-12(22)6-5-7-13(17)23/h5-10,28H,4H2,1-3H3,(H,29,33).
What are the key properties of 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?
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 has a molecular weight of 551.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175292906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).