2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol

C24H18Cl2F4N2O4S — CID 149166904

IUPAC2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol
SMILESO=S(=O)(CCF)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C24H18Cl2F4N2O4S/c25-17-11-18-22(21(26)20(17)15-3-1-2-4-19(15)36-24(28,29)30)32-23(31-18)16(12-33)13-5-7-14(8-6-13)37(34,35)10-9-27/h1-8,11,16,33H,9-10,12H2,(H,31,32)
InChIKeyWYHGXLXVEJDHTD-UHFFFAOYSA-N
MW577.38 g/mol
LogP6.30
Rot. Bonds8

About 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol

2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol (PubChem CID 149166904) has the molecular formula C24H18Cl2F4N2O4S and a molecular weight of 577.38 g/mol. Its IUPAC name is 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol
PubChem CID149166904
Molecular FormulaC24H18Cl2F4N2O4S
Molecular Weight577.38 g/mol
Exact Mass576.03
IUPAC Name2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol
SMILESO=S(=O)(CCF)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C24H18Cl2F4N2O4S/c25-17-11-18-22(21(26)20(17)15-3-1-2-4-19(15)36-24(28,29)30)32-23(31-18)16(12-33)13-5-7-14(8-6-13)37(34,35)10-9-27/h1-8,11,16,33H,9-10,12H2,(H,31,32)
InChIKeyWYHGXLXVEJDHTD-UHFFFAOYSA-N
XLogP6.30
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.38
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol?
The IUPAC name of 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol (CID 149166904) is 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol.
What is the SMILES notation for 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol?
The canonical SMILES for 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol is O=S(=O)(CCF)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol?
The InChIKey is WYHGXLXVEJDHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F4N2O4S/c25-17-11-18-22(21(26)20(17)15-3-1-2-4-19(15)36-24(28,29)30)32-23(31-18)16(12-33)13-5-7-14(8-6-13)37(34,35)10-9-27/h1-8,11,16,33H,9-10,12H2,(H,31,32).
What are the key properties of 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol?
2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol has a molecular weight of 577.38 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol is sourced from PubChem (CID 149166904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).