2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C18H13F6N5O2S — CID 121405224

IUPAC2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2[nH]c(C(F)(F)F)nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C18H13F6N5O2S/c1-3-32(30,31)13-5-10-9(27-16(28-10)18(22,23)24)4-8(13)15-26-11-6-14(17(19,20)21)25-7-12(11)29(15)2/h4-7H,3H2,1-2H3,(H,27,28)
InChIKeyZCBAGLNCPPZKGU-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.34
Rot. Bonds3

About 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 121405224) has the molecular formula C18H13F6N5O2S and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID121405224
Molecular FormulaC18H13F6N5O2S
Molecular Weight477.39 g/mol
Exact Mass477.07
IUPAC Name2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2[nH]c(C(F)(F)F)nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C18H13F6N5O2S/c1-3-32(30,31)13-5-10-9(27-16(28-10)18(22,23)24)4-8(13)15-26-11-6-14(17(19,20)21)25-7-12(11)29(15)2/h4-7H,3H2,1-2H3,(H,27,28)
InChIKeyZCBAGLNCPPZKGU-UHFFFAOYSA-N
XLogP4.34
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 121405224) is 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc2[nH]c(C(F)(F)F)nc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is ZCBAGLNCPPZKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N5O2S/c1-3-32(30,31)13-5-10-9(27-16(28-10)18(22,23)24)4-8(13)15-26-11-6-14(17(19,20)21)25-7-12(11)29(15)2/h4-7H,3H2,1-2H3,(H,27,28).
What are the key properties of 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 477.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethylsulfonyl-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 121405224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).