N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C20H13F9N4O3 — CID 134469841

IUPACN-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C20H13F9N4O3/c1-8(19(24,25)26)36-14-7-13(33-18(35)32(2)17(31-33)20(27,28)29)12(23)6-9(14)16(34)30-15-10(21)4-3-5-11(15)22/h3-8H,1-2H3,(H,30,34)/t8-/m0/s1
InChIKeyABJMHNSOWQCBOX-QMMMGPOBSA-N
MW528.33 g/mol
LogP4.59
Rot. Bonds5

About N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469841) has the molecular formula C20H13F9N4O3 and a molecular weight of 528.33 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134469841
Molecular FormulaC20H13F9N4O3
Molecular Weight528.33 g/mol
Exact Mass528.08
IUPAC NameN-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C20H13F9N4O3/c1-8(19(24,25)26)36-14-7-13(33-18(35)32(2)17(31-33)20(27,28)29)12(23)6-9(14)16(34)30-15-10(21)4-3-5-11(15)22/h3-8H,1-2H3,(H,30,34)/t8-/m0/s1
InChIKeyABJMHNSOWQCBOX-QMMMGPOBSA-N
XLogP4.59
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide with MolForge

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Related Compounds

Orludodstat
CID 134470179
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(4-trifluoromethyl-phenyl)-ureido]-benzamide
CID 44394959
US10815215, Example 17
CID 134470039
US10815215, Example 221
CID 134470198
US10968216, Example 70
CID 134473898
US10968216, Example 6
CID 134474275
US10968216, Example 224
CID 134474394
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(3-trifluoromethoxy-phenyl)-ureido]-benzamide
CID 44394972
US10815215, Example 21
CID 134469745
US10815215, Example 182
CID 134469746
US10815215, Example 56
CID 134469776
US10815215, Example 54
CID 134469778

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469841) is N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is ABJMHNSOWQCBOX-QMMMGPOBSA-N. The full InChI is InChI=1S/C20H13F9N4O3/c1-8(19(24,25)26)36-14-7-13(33-18(35)32(2)17(31-33)20(27,28)29)12(23)6-9(14)16(34)30-15-10(21)4-3-5-11(15)22/h3-8H,1-2H3,(H,30,34)/t8-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 528.33 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).