[6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane

C25H24ClF3N2O3S — CID 153360416

IUPAC[6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane
SMILESCC.Cc1c(-c2ccccc2OC(F)(F)F)c(Cl)cc2[nH]c(C(O)c3ccc(S(C)=O)cc3)nc12
InChIInChI=1S/C23H18ClF3N2O3S.C2H6/c1-12-19(15-5-3-4-6-18(15)32-23(25,26)27)16(24)11-17-20(12)29-22(28-17)21(30)13-7-9-14(10-8-13)33(2)31;1-2/h3-11,21,30H,1-2H3,(H,28,29);1-2H3
InChIKeyVWDCXHHOFMXMQA-UHFFFAOYSA-N
MW524.99 g/mol
LogP6.94
Rot. Bonds5

About [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane

[6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane (PubChem CID 153360416) has the molecular formula C25H24ClF3N2O3S and a molecular weight of 524.99 g/mol. Its IUPAC name is [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane.

Molecular Properties

Compound Name[6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane
PubChem CID153360416
Molecular FormulaC25H24ClF3N2O3S
Molecular Weight524.99 g/mol
Exact Mass524.11
IUPAC Name[6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane
SMILESCC.Cc1c(-c2ccccc2OC(F)(F)F)c(Cl)cc2[nH]c(C(O)c3ccc(S(C)=O)cc3)nc12
InChIInChI=1S/C23H18ClF3N2O3S.C2H6/c1-12-19(15-5-3-4-6-18(15)32-23(25,26)27)16(24)11-17-20(12)29-22(28-17)21(30)13-7-9-14(10-8-13)33(2)31;1-2/h3-11,21,30H,1-2H3,(H,28,29);1-2H3
InChIKeyVWDCXHHOFMXMQA-UHFFFAOYSA-N
XLogP6.94
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.99
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane?
The IUPAC name of [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane (CID 153360416) is [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane.
What is the SMILES notation for [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane?
The canonical SMILES for [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane is CC.Cc1c(-c2ccccc2OC(F)(F)F)c(Cl)cc2[nH]c(C(O)c3ccc(S(C)=O)cc3)nc12.
What is the InChIKey of [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane?
The InChIKey is VWDCXHHOFMXMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O3S.C2H6/c1-12-19(15-5-3-4-6-18(15)32-23(25,26)27)16(24)11-17-20(12)29-22(28-17)21(30)13-7-9-14(10-8-13)33(2)31;1-2/h3-11,21,30H,1-2H3,(H,28,29);1-2H3.
What are the key properties of [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane?
[6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane has a molecular weight of 524.99 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-methylsulfinylphenyl)methanol;ethane is sourced from PubChem (CID 153360416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).