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

C20H15ClF6N4O3 — CID 134469887

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

4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469887) has the molecular formula C20H15ClF6N4O3 and a molecular weight of 508.81 g/mol. Its IUPAC name is 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 134469887
• Molecular Formula: C20H15ClF6N4O3
• Molecular Weight: 508.81 g/mol
• Exact Mass: 508.07
• IUPAC Name: 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CCn1c(Cl)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c1=O
• InChI: InChI=1S/C20H15ClF6N4O3/c1-3-30-18(21)29-31(19(30)33)14-8-15(34-9(2)20(25,26)27)10(7-13(14)24)17(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)/t9-/m0/s1
• InChIKey: LGOAFRSOTACDRW-VIFPVBQESA-N
• XLogP: 4.71
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.81
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469887) is 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCn1c(Cl)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c1=O.

What is the InChIKey of 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is LGOAFRSOTACDRW-VIFPVBQESA-N. The full InChI is InChI=1S/C20H15ClF6N4O3/c1-3-30-18(21)29-31(19(30)33)14-8-15(34-9(2)20(25,26)27)10(7-13(14)24)17(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)/t9-/m0/s1.

What are the key properties of 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 508.81 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).