2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide

C23H25F3N4O6S — CID 118597040

About 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide

2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide (PubChem CID 118597040) has the molecular formula C23H25F3N4O6S and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide
• PubChem CID: 118597040
• Molecular Formula: C23H25F3N4O6S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.14
• IUPAC Name: 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide
• SMILES: CC(CNC(=O)c1ccccc1O)(CC(O)n1cc(COc2ccc(C(F)(F)F)cc2)nn1)S(C)(=O)=O
• InChI: InChI=1S/C23H25F3N4O6S/c1-22(37(2,34)35,14-27-21(33)18-5-3-4-6-19(18)31)11-20(32)30-12-16(28-29-30)13-36-17-9-7-15(8-10-17)23(24,25)26/h3-10,12,20,31-32H,11,13-14H2,1-2H3,(H,27,33)
• InChIKey: WXWFWEGUZOZELS-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 143.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide?

The IUPAC name of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide (CID 118597040) is 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide.

What is the SMILES notation for 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide?

The canonical SMILES for 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide is CC(CNC(=O)c1ccccc1O)(CC(O)n1cc(COc2ccc(C(F)(F)F)cc2)nn1)S(C)(=O)=O.

What is the InChIKey of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide?

The InChIKey is WXWFWEGUZOZELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O6S/c1-22(37(2,34)35,14-27-21(33)18-5-3-4-6-19(18)31)11-20(32)30-12-16(28-29-30)13-36-17-9-7-15(8-10-17)23(24,25)26/h3-10,12,20,31-32H,11,13-14H2,1-2H3,(H,27,33).

What are the key properties of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide?

2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide has a molecular weight of 542.54 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide is sourced from PubChem (CID 118597040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).