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

C19H13ClF6N4O3 — CID 134470083

About 4-(3-chloro-4-methyl-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-methyl-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 134470083) has the molecular formula C19H13ClF6N4O3 and a molecular weight of 494.78 g/mol. Its IUPAC name is 4-(3-chloro-4-methyl-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-methyl-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: 134470083
• Molecular Formula: C19H13ClF6N4O3
• Molecular Weight: 494.78 g/mol
• Exact Mass: 494.06
• IUPAC Name: 4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: C[C@H](Oc1cc(-n2nc(Cl)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F
• InChI: InChI=1S/C19H13ClF6N4O3/c1-8(19(24,25)26)33-14-7-13(30-18(32)29(2)17(20)28-30)12(23)6-9(14)16(31)27-15-10(21)4-3-5-11(15)22/h3-8H,1-2H3,(H,27,31)/t8-/m0/s1
• InChIKey: UZIOJYWCYNGVFR-QMMMGPOBSA-N
• XLogP: 4.22
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.78
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methyl-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-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134470083) is 4-(3-chloro-4-methyl-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-methyl-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-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc(Cl)n(C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F)C(F)(F)F.

What is the InChIKey of 4-(3-chloro-4-methyl-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 UZIOJYWCYNGVFR-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H13ClF6N4O3/c1-8(19(24,25)26)33-14-7-13(30-18(32)29(2)17(20)28-30)12(23)6-9(14)16(31)27-15-10(21)4-3-5-11(15)22/h3-8H,1-2H3,(H,27,31)/t8-/m0/s1.

What are the key properties of 4-(3-chloro-4-methyl-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-methyl-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 494.78 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-methyl-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 134470083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).