3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide

C26H24F3N3O5S — CID 164940309

IUPAC3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(CO)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc21
InChIInChI=1S/C26H24F3N3O5S/c1-3-32-22-13-17(23(34)30-19-5-4-6-20(14-19)38(2,36)37)9-12-21(22)31-24(32)25(35,26(27,28)29)18-10-7-16(15-33)8-11-18/h4-14,33,35H,3,15H2,1-2H3,(H,30,34)
InChIKeyAXCOPAJPUPPKCQ-UHFFFAOYSA-N
MW547.56 g/mol
LogP4.00
Rot. Bonds7

About 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide

3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide (PubChem CID 164940309) has the molecular formula C26H24F3N3O5S and a molecular weight of 547.56 g/mol. Its IUPAC name is 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide
PubChem CID164940309
Molecular FormulaC26H24F3N3O5S
Molecular Weight547.56 g/mol
Exact Mass547.14
IUPAC Name3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(CO)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc21
InChIInChI=1S/C26H24F3N3O5S/c1-3-32-22-13-17(23(34)30-19-5-4-6-20(14-19)38(2,36)37)9-12-21(22)31-24(32)25(35,26(27,28)29)18-10-7-16(15-33)8-11-18/h4-14,33,35H,3,15H2,1-2H3,(H,30,34)
InChIKeyAXCOPAJPUPPKCQ-UHFFFAOYSA-N
XLogP4.00
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide (CID 164940309) is 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccc(CO)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc21.
What is the InChIKey of 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide?
The InChIKey is AXCOPAJPUPPKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5S/c1-3-32-22-13-17(23(34)30-19-5-4-6-20(14-19)38(2,36)37)9-12-21(22)31-24(32)25(35,26(27,28)29)18-10-7-16(15-33)8-11-18/h4-14,33,35H,3,15H2,1-2H3,(H,30,34).
What are the key properties of 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide?
3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide has a molecular weight of 547.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 164940309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).