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

C26H20F6N4O3 — CID 175381399

About 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

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 (PubChem CID 175381399) has the molecular formula C26H20F6N4O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175381399
• Molecular Formula: C26H20F6N4O3
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.14
• IUPAC Name: 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
• SMILES: Cc1nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C26H20F6N4O3/c1-14-34-36(26(38)35(14)13-15-6-3-2-4-7-15)20-11-21(39-22(12-27)24(31)32)16(10-19(20)30)25(37)33-23-17(28)8-5-9-18(23)29/h2-11,22,24H,12-13H2,1H3,(H,33,37)/t22-/m0/s1
• InChIKey: BQHGOZRTCACZNO-QFIPXVFZSA-N
• XLogP: 5.04
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1Cc1ccccc1.

What is the InChIKey of 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?

The InChIKey is BQHGOZRTCACZNO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H20F6N4O3/c1-14-34-36(26(38)35(14)13-15-6-3-2-4-7-15)20-11-21(39-22(12-27)24(31)32)16(10-19(20)30)25(37)33-23-17(28)8-5-9-18(23)29/h2-11,22,24H,12-13H2,1H3,(H,33,37)/t22-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 550.46 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175381399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).