methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate

C23H16F3N3O3 — CID 139406792

IUPACmethyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(N)=O)cc2)cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C23H16F3N3O3/c1-32-22(31)16-9-14(12-2-4-13(5-3-12)20(27)30)8-15(10-16)21-28-18-7-6-17(23(24,25)26)11-19(18)29-21/h2-11H,1H3,(H2,27,30)(H,28,29)
InChIKeyRSSSWAXLFLNWFE-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.80
Rot. Bonds4

About methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate

methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate (PubChem CID 139406792) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate
PubChem CID139406792
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC Namemethyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(N)=O)cc2)cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C23H16F3N3O3/c1-32-22(31)16-9-14(12-2-4-13(5-3-12)20(27)30)8-15(10-16)21-28-18-7-6-17(23(24,25)26)11-19(18)29-21/h2-11H,1H3,(H2,27,30)(H,28,29)
InChIKeyRSSSWAXLFLNWFE-UHFFFAOYSA-N
XLogP4.80
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate?
The IUPAC name of methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate (CID 139406792) is methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate?
The canonical SMILES for methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate is COC(=O)c1cc(-c2ccc(C(N)=O)cc2)cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate?
The InChIKey is RSSSWAXLFLNWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c1-32-22(31)16-9-14(12-2-4-13(5-3-12)20(27)30)8-15(10-16)21-28-18-7-6-17(23(24,25)26)11-19(18)29-21/h2-11H,1H3,(H2,27,30)(H,28,29).
What are the key properties of methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate?
methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate has a molecular weight of 439.39 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamoylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzoate is sourced from PubChem (CID 139406792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).