N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C26H24F3N3O3S — CID 146403538

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(Cc2ccc(C(F)(F)F)cc2)n3C)cc1
InChIInChI=1S/C26H24F3N3O3S/c1-3-36(34,35)21-11-6-18(7-12-21)16-30-25(33)19-8-13-23-22(15-19)31-24(32(23)2)14-17-4-9-20(10-5-17)26(27,28)29/h4-13,15H,3,14,16H2,1-2H3,(H,30,33)
InChIKeyRJNGVARDLUGGGI-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.91
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 146403538) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID146403538
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(Cc2ccc(C(F)(F)F)cc2)n3C)cc1
InChIInChI=1S/C26H24F3N3O3S/c1-3-36(34,35)21-11-6-18(7-12-21)16-30-25(33)19-8-13-23-22(15-19)31-24(32(23)2)14-17-4-9-20(10-5-17)26(27,28)29/h4-13,15H,3,14,16H2,1-2H3,(H,30,33)
InChIKeyRJNGVARDLUGGGI-UHFFFAOYSA-N
XLogP4.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 146403538) is N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(Cc2ccc(C(F)(F)F)cc2)n3C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is RJNGVARDLUGGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-3-36(34,35)21-11-6-18(7-12-21)16-30-25(33)19-8-13-23-22(15-19)31-24(32(23)2)14-17-4-9-20(10-5-17)26(27,28)29/h4-13,15H,3,14,16H2,1-2H3,(H,30,33).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).