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

C27H24F3N5O3S — CID 146256829

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3nn(C)cc23)cc1
InChIInChI=1S/C27H24F3N5O3S/c1-3-39(37,38)20-10-7-17(8-11-20)14-31-25(36)18-9-12-24-23(13-18)32-26(27(28,29)30)35(24)15-19-5-4-6-22-21(19)16-34(2)33-22/h4-13,16H,3,14-15H2,1-2H3,(H,31,36)
InChIKeyYXYUDFSPCPLLHD-UHFFFAOYSA-N
MW555.58 g/mol
LogP4.71
Rot. Bonds7

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

N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 146256829) has the molecular formula C27H24F3N5O3S and a molecular weight of 555.58 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID146256829
Molecular FormulaC27H24F3N5O3S
Molecular Weight555.58 g/mol
Exact Mass555.16
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3nn(C)cc23)cc1
InChIInChI=1S/C27H24F3N5O3S/c1-3-39(37,38)20-10-7-17(8-11-20)14-31-25(36)18-9-12-24-23(13-18)32-26(27(28,29)30)35(24)15-19-5-4-6-22-21(19)16-34(2)33-22/h4-13,16H,3,14-15H2,1-2H3,(H,31,36)
InChIKeyYXYUDFSPCPLLHD-UHFFFAOYSA-N
XLogP4.71
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 54.71
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-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 146256829) is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3nn(C)cc23)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is YXYUDFSPCPLLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3S/c1-3-39(37,38)20-10-7-17(8-11-20)14-31-25(36)18-9-12-24-23(13-18)32-26(27(28,29)30)35(24)15-19-5-4-6-22-21(19)16-34(2)33-22/h4-13,16H,3,14-15H2,1-2H3,(H,31,36).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 555.58 g/mol, XLogP of 4.71, 7 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-methylindazol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146256829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).