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

C22H20F6N4O3 — CID 134469851

About N-(2,6-difluorophenyl)-5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-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-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469851) has the molecular formula C22H20F6N4O3 and a molecular weight of 502.42 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 134469851
• Molecular Formula: C22H20F6N4O3
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.14
• IUPAC Name: N-(2,6-difluorophenyl)-5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CC(C)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C
• InChI: InChI=1S/C22H20F6N4O3/c1-10(2)19-30-32(21(34)31(19)4)16-9-17(35-11(3)22(26,27)28)12(8-15(16)25)20(33)29-18-13(23)6-5-7-14(18)24/h5-11H,1-4H3,(H,29,33)/t11-/m0/s1
• InChIKey: FFOLIDMGOSDKKK-NSHDSACASA-N
• XLogP: 4.69
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-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-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469851) is N-(2,6-difluorophenyl)-5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CC(C)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C.

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

The InChIKey is FFOLIDMGOSDKKK-NSHDSACASA-N. The full InChI is InChI=1S/C22H20F6N4O3/c1-10(2)19-30-32(21(34)31(19)4)16-9-17(35-11(3)22(26,27)28)12(8-15(16)25)20(33)29-18-13(23)6-5-7-14(18)24/h5-11H,1-4H3,(H,29,33)/t11-/m0/s1.

What are the key properties of N-(2,6-difluorophenyl)-5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-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-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 502.42 g/mol, XLogP of 4.69, 6 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-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).