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

C21H18F6N4O4 — CID 175381377

IUPACN-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
SMILESCC(O)c1nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C
InChIInChI=1S/C21H18F6N4O4/c1-9(32)19-29-31(21(34)30(19)2)14-7-15(35-16(8-22)18(26)27)10(6-13(14)25)20(33)28-17-11(23)4-3-5-12(17)24/h3-7,9,16,18,32H,8H2,1-2H3,(H,28,33)/t9?,16-/m0/s1
InChIKeyAVYHTSOMQNUPIF-BLSTVPOUSA-N
MW504.39 g/mol
LogP3.28
Rot. Bonds8

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

N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide (PubChem CID 175381377) has the molecular formula C21H18F6N4O4 and a molecular weight of 504.39 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
PubChem CID175381377
Molecular FormulaC21H18F6N4O4
Molecular Weight504.39 g/mol
Exact Mass504.12
IUPAC NameN-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
SMILESCC(O)c1nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C
InChIInChI=1S/C21H18F6N4O4/c1-9(32)19-29-31(21(34)30(19)2)14-7-15(35-16(8-22)18(26)27)10(6-13(14)25)20(33)28-17-11(23)4-3-5-12(17)24/h3-7,9,16,18,32H,8H2,1-2H3,(H,28,33)/t9?,16-/m0/s1
InChIKeyAVYHTSOMQNUPIF-BLSTVPOUSA-N
XLogP3.28
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide (CID 175381377) is N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide is CC(O)c1nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C.
What is the InChIKey of N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is AVYHTSOMQNUPIF-BLSTVPOUSA-N. The full InChI is InChI=1S/C21H18F6N4O4/c1-9(32)19-29-31(21(34)30(19)2)14-7-15(35-16(8-22)18(26)27)10(6-13(14)25)20(33)28-17-11(23)4-3-5-12(17)24/h3-7,9,16,18,32H,8H2,1-2H3,(H,28,33)/t9?,16-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide?
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 504.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 175381377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).