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

C23H25F3N4O6S — CID 118597040

IUPAC2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide
SMILESCC(CNC(=O)c1ccccc1O)(CC(O)n1cc(COc2ccc(C(F)(F)F)cc2)nn1)S(C)(=O)=O
InChIInChI=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)
InChIKeyWXWFWEGUZOZELS-UHFFFAOYSA-N
MW542.54 g/mol
LogP2.70
Rot. Bonds10

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 Name2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide
PubChem CID118597040
Molecular FormulaC23H25F3N4O6S
Molecular Weight542.54 g/mol
Exact Mass542.14
IUPAC Name2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butyl]benzamide
SMILESCC(CNC(=O)c1ccccc1O)(CC(O)n1cc(COc2ccc(C(F)(F)F)cc2)nn1)S(C)(=O)=O
InChIInChI=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)
InChIKeyWXWFWEGUZOZELS-UHFFFAOYSA-N
XLogP2.70
TPSA143.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).