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

C24H19Cl2F3N2O4S — CID 147036981

IUPAC[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol
SMILESCCCS(=O)(=O)c1ccc(C(O)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C24H19Cl2F3N2O4S/c1-2-11-36(33,34)14-9-7-13(8-10-14)22(32)23-30-17-12-16(25)19(20(26)21(17)31-23)15-5-3-4-6-18(15)35-24(27,28)29/h3-10,12,22,32H,2,11H2,1H3,(H,30,31)
InChIKeyAYRRUXOOHACDGU-UHFFFAOYSA-N
MW559.39 g/mol
LogP6.70
Rot. Bonds7

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

[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol (PubChem CID 147036981) has the molecular formula C24H19Cl2F3N2O4S and a molecular weight of 559.39 g/mol. Its IUPAC name is [4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol.

Molecular Properties

Compound Name[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol
PubChem CID147036981
Molecular FormulaC24H19Cl2F3N2O4S
Molecular Weight559.39 g/mol
Exact Mass558.04
IUPAC Name[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol
SMILESCCCS(=O)(=O)c1ccc(C(O)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C24H19Cl2F3N2O4S/c1-2-11-36(33,34)14-9-7-13(8-10-14)22(32)23-30-17-12-16(25)19(20(26)21(17)31-23)15-5-3-4-6-18(15)35-24(27,28)29/h3-10,12,22,32H,2,11H2,1H3,(H,30,31)
InChIKeyAYRRUXOOHACDGU-UHFFFAOYSA-N
XLogP6.70
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.39
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol?
The IUPAC name of [4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol (CID 147036981) is [4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol.
What is the SMILES notation for [4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol?
The canonical SMILES for [4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol is CCCS(=O)(=O)c1ccc(C(O)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of [4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol?
The InChIKey is AYRRUXOOHACDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4S/c1-2-11-36(33,34)14-9-7-13(8-10-14)22(32)23-30-17-12-16(25)19(20(26)21(17)31-23)15-5-3-4-6-18(15)35-24(27,28)29/h3-10,12,22,32H,2,11H2,1H3,(H,30,31).
What are the key properties of [4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol?
[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol has a molecular weight of 559.39 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol is sourced from PubChem (CID 147036981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).