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

C25H23F3N4O4S — CID 146256915

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2ccnc(OC)c2)cc1
InChIInChI=1S/C25H23F3N4O4S/c1-3-37(34,35)19-7-4-16(5-8-19)14-30-23(33)18-6-9-21-20(13-18)31-24(25(26,27)28)32(21)15-17-10-11-29-22(12-17)36-2/h4-13H,3,14-15H2,1-2H3,(H,30,33)
InChIKeyXMNHLWDBVKGVAH-UHFFFAOYSA-N
MW532.54 g/mol
LogP4.23
Rot. Bonds8

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

N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 146256915) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID146256915
Molecular FormulaC25H23F3N4O4S
Molecular Weight532.54 g/mol
Exact Mass532.14
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2ccnc(OC)c2)cc1
InChIInChI=1S/C25H23F3N4O4S/c1-3-37(34,35)19-7-4-16(5-8-19)14-30-23(33)18-6-9-21-20(13-18)31-24(25(26,27)28)32(21)15-17-10-11-29-22(12-17)36-2/h4-13H,3,14-15H2,1-2H3,(H,30,33)
InChIKeyXMNHLWDBVKGVAH-UHFFFAOYSA-N
XLogP4.23
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 146256915) is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2ccnc(OC)c2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is XMNHLWDBVKGVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c1-3-37(34,35)19-7-4-16(5-8-19)14-30-23(33)18-6-9-21-20(13-18)31-24(25(26,27)28)32(21)15-17-10-11-29-22(12-17)36-2/h4-13H,3,14-15H2,1-2H3,(H,30,33).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146256915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).