methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate

C23H17F3N2O3 — CID 69089344

IUPACmethyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3nc(COc4ccc(C(F)(F)F)cc4)[nH]c3c2)c1
InChIInChI=1S/C23H17F3N2O3/c1-30-22(29)16-4-2-3-14(11-16)15-5-10-19-20(12-15)28-21(27-19)13-31-18-8-6-17(7-9-18)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)
InChIKeyJMWFZOMTXXMMEK-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.61
Rot. Bonds5

About methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate

methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate (PubChem CID 69089344) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate
PubChem CID69089344
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Namemethyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3nc(COc4ccc(C(F)(F)F)cc4)[nH]c3c2)c1
InChIInChI=1S/C23H17F3N2O3/c1-30-22(29)16-4-2-3-14(11-16)15-5-10-19-20(12-15)28-21(27-19)13-31-18-8-6-17(7-9-18)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)
InChIKeyJMWFZOMTXXMMEK-UHFFFAOYSA-N
XLogP5.61
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid
CID 69080781
1-[4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24958716
2,2-dimethyl-1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]propan-1-ol
CID 69079231
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-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol
CID 143702615
2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol
CID 69077588
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
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 177007637
2-[6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-benzimidazol-2-yl]acetamide
CID 177377064
2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 24958351
methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524946

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate?
The IUPAC name of methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate (CID 69089344) is methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate is COC(=O)c1cccc(-c2ccc3nc(COc4ccc(C(F)(F)F)cc4)[nH]c3c2)c1.
What is the InChIKey of methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate?
The InChIKey is JMWFZOMTXXMMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-30-22(29)16-4-2-3-14(11-16)15-5-10-19-20(12-15)28-21(27-19)13-31-18-8-6-17(7-9-18)23(24,25)26/h2-12H,13H2,1H3,(H,27,28).
What are the key properties of methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate?
methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate has a molecular weight of 426.39 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate is sourced from PubChem (CID 69089344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).