4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole

C23H16Cl2F4N2O3S — CID 147503371

IUPAC4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole
SMILESO=S(=O)(CCF)c1ccc(Cc2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H16Cl2F4N2O3S/c24-16-12-17-22(21(25)20(16)15-3-1-2-4-18(15)34-23(27,28)29)31-19(30-17)11-13-5-7-14(8-6-13)35(32,33)10-9-26/h1-8,12H,9-11H2,(H,30,31)
InChIKeyFHVZAPBZZVEBNU-UHFFFAOYSA-N
MW547.36 g/mol
LogP6.77
Rot. Bonds7

About 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole

4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole (PubChem CID 147503371) has the molecular formula C23H16Cl2F4N2O3S and a molecular weight of 547.36 g/mol. Its IUPAC name is 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole
PubChem CID147503371
Molecular FormulaC23H16Cl2F4N2O3S
Molecular Weight547.36 g/mol
Exact Mass546.02
IUPAC Name4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole
SMILESO=S(=O)(CCF)c1ccc(Cc2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H16Cl2F4N2O3S/c24-16-12-17-22(21(25)20(16)15-3-1-2-4-18(15)34-23(27,28)29)31-19(30-17)11-13-5-7-14(8-6-13)35(32,33)10-9-26/h1-8,12H,9-11H2,(H,30,31)
InChIKeyFHVZAPBZZVEBNU-UHFFFAOYSA-N
XLogP6.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.36
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole?
The IUPAC name of 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole (CID 147503371) is 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole.
What is the SMILES notation for 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole?
The canonical SMILES for 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole is O=S(=O)(CCF)c1ccc(Cc2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole?
The InChIKey is FHVZAPBZZVEBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F4N2O3S/c24-16-12-17-22(21(25)20(16)15-3-1-2-4-18(15)34-23(27,28)29)31-19(30-17)11-13-5-7-14(8-6-13)35(32,33)10-9-26/h1-8,12H,9-11H2,(H,30,31).
What are the key properties of 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole?
4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole has a molecular weight of 547.36 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole is sourced from PubChem (CID 147503371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).