1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C25H20F3N5O4S — CID 130277582

IUPAC1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3nonc23)cc1
InChIInChI=1S/C25H20F3N5O4S/c1-2-38(35,36)18-9-6-15(7-10-18)13-29-23(34)16-8-11-21-20(12-16)30-24(25(26,27)28)33(21)14-17-4-3-5-19-22(17)32-37-31-19/h3-12H,2,13-14H2,1H3,(H,29,34)
InChIKeyGBSKERWKRASJNU-UHFFFAOYSA-N
MW543.53 g/mol
LogP4.36
Rot. Bonds7

About 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277582) has the molecular formula C25H20F3N5O4S and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130277582
Molecular FormulaC25H20F3N5O4S
Molecular Weight543.53 g/mol
Exact Mass543.12
IUPAC Name1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3nonc23)cc1
InChIInChI=1S/C25H20F3N5O4S/c1-2-38(35,36)18-9-6-15(7-10-18)13-29-23(34)16-8-11-21-20(12-16)30-24(25(26,27)28)33(21)14-17-4-3-5-19-22(17)32-37-31-19/h3-12H,2,13-14H2,1H3,(H,29,34)
InChIKeyGBSKERWKRASJNU-UHFFFAOYSA-N
XLogP4.36
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277582) is 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3nonc23)cc1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is GBSKERWKRASJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4S/c1-2-38(35,36)18-9-6-15(7-10-18)13-29-23(34)16-8-11-21-20(12-16)30-24(25(26,27)28)33(21)14-17-4-3-5-19-22(17)32-37-31-19/h3-12H,2,13-14H2,1H3,(H,29,34).
What are the key properties of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 543.53 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).