methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate

C27H24F3N3O5S — CID 146256885

IUPACmethyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C27H24F3N3O5S/c1-3-39(36,37)21-10-7-17(8-11-21)15-31-24(34)19-9-12-23-22(14-19)32-26(27(28,29)30)33(23)16-18-5-4-6-20(13-18)25(35)38-2/h4-14H,3,15-16H2,1-2H3,(H,31,34)
InChIKeyFWMORQBZIFGADO-UHFFFAOYSA-N
MW559.57 g/mol
LogP4.61
Rot. Bonds8

About methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate

methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate (PubChem CID 146256885) has the molecular formula C27H24F3N3O5S and a molecular weight of 559.57 g/mol. Its IUPAC name is methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate
PubChem CID146256885
Molecular FormulaC27H24F3N3O5S
Molecular Weight559.57 g/mol
Exact Mass559.14
IUPAC Namemethyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C27H24F3N3O5S/c1-3-39(36,37)21-10-7-17(8-11-21)15-31-24(34)19-9-12-23-22(14-19)32-26(27(28,29)30)33(23)16-18-5-4-6-20(13-18)25(35)38-2/h4-14H,3,15-16H2,1-2H3,(H,31,34)
InChIKeyFWMORQBZIFGADO-UHFFFAOYSA-N
XLogP4.61
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate (CID 146256885) is methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate?
The InChIKey is FWMORQBZIFGADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O5S/c1-3-39(36,37)21-10-7-17(8-11-21)15-31-24(34)19-9-12-23-22(14-19)32-26(27(28,29)30)33(23)16-18-5-4-6-20(13-18)25(35)38-2/h4-14H,3,15-16H2,1-2H3,(H,31,34).
What are the key properties of methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate?
methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate has a molecular weight of 559.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 146256885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).