2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide

C21H21F3N4O5S — CID 118597046

IUPAC2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide
SMILESCC(CNC(=O)c1ccccc1O)(CC(O)n1cc(-c2ccc(F)c(F)c2F)nn1)S(C)(=O)=O
InChIInChI=1S/C21H21F3N4O5S/c1-21(34(2,32)33,11-25-20(31)13-5-3-4-6-16(13)29)9-17(30)28-10-15(26-27-28)12-7-8-14(22)19(24)18(12)23/h3-8,10,17,29-30H,9,11H2,1-2H3,(H,25,31)
InChIKeyVIGRTPCLOPJBOF-UHFFFAOYSA-N
MW498.48 g/mol
LogP2.18
Rot. Bonds8

About 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide

2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide (PubChem CID 118597046) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide
PubChem CID118597046
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC Name2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide
SMILESCC(CNC(=O)c1ccccc1O)(CC(O)n1cc(-c2ccc(F)c(F)c2F)nn1)S(C)(=O)=O
InChIInChI=1S/C21H21F3N4O5S/c1-21(34(2,32)33,11-25-20(31)13-5-3-4-6-16(13)29)9-17(30)28-10-15(26-27-28)12-7-8-14(22)19(24)18(12)23/h3-8,10,17,29-30H,9,11H2,1-2H3,(H,25,31)
InChIKeyVIGRTPCLOPJBOF-UHFFFAOYSA-N
XLogP2.18
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide?
The IUPAC name of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide (CID 118597046) is 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide is CC(CNC(=O)c1ccccc1O)(CC(O)n1cc(-c2ccc(F)c(F)c2F)nn1)S(C)(=O)=O.
What is the InChIKey of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide?
The InChIKey is VIGRTPCLOPJBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-21(34(2,32)33,11-25-20(31)13-5-3-4-6-16(13)29)9-17(30)28-10-15(26-27-28)12-7-8-14(22)19(24)18(12)23/h3-8,10,17,29-30H,9,11H2,1-2H3,(H,25,31).
What are the key properties of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide?
2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide has a molecular weight of 498.48 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]butyl]benzamide is sourced from PubChem (CID 118597046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).