2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol

C26H27F3N2O2S — CID 69077588

IUPAC2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol
SMILESCS(C)(C)C(O)Cc1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H27F3N2O2S/c1-34(2,3)25(32)15-17-6-4-5-7-21(17)18-8-13-22-23(14-18)31-24(30-22)16-33-20-11-9-19(10-12-20)26(27,28)29/h4-14,25,32H,15-16H2,1-3H3,(H,30,31)
InChIKeyFJDBHUZEVBUOGA-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.38
Rot. Bonds7

About 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol

2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol (PubChem CID 69077588) has the molecular formula C26H27F3N2O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol.

Molecular Properties

Compound Name2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol
PubChem CID69077588
Molecular FormulaC26H27F3N2O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol
SMILESCS(C)(C)C(O)Cc1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H27F3N2O2S/c1-34(2,3)25(32)15-17-6-4-5-7-21(17)18-8-13-22-23(14-18)31-24(30-22)16-33-20-11-9-19(10-12-20)26(27,28)29/h4-14,25,32H,15-16H2,1-3H3,(H,30,31)
InChIKeyFJDBHUZEVBUOGA-UHFFFAOYSA-N
XLogP6.38
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]propan-1-ol
CID 69079231
1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol
CID 143702615
1-[4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24958716
2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 24958351
4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid
CID 69080781
methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate
CID 69089344
2-[(3-methoxyphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole;2-[(4-methoxyphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole;6-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole;6-(2-methylsulfonylphenyl)-2-[[4-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole;6-(3-methylsulfonylphenyl)-2-[[4-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole;sulfur monoxide
CID 158109239
N-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]acetamide;N-[3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]acetamide;N-[4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]acetamide;1-[3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 161481554
2-[(4-ethoxyphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 24958354
2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 24957598
2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 69074819
2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole
CID 118249900

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol?
The IUPAC name of 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol (CID 69077588) is 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol.
What is the SMILES notation for 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol?
The canonical SMILES for 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol is CS(C)(C)C(O)Cc1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol?
The InChIKey is FJDBHUZEVBUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O2S/c1-34(2,3)25(32)15-17-6-4-5-7-21(17)18-8-13-22-23(14-18)31-24(30-22)16-33-20-11-9-19(10-12-20)26(27,28)29/h4-14,25,32H,15-16H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol?
2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol has a molecular weight of 488.58 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol is sourced from PubChem (CID 69077588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).