2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid

C20H19F3N2O2S — CID 86714451

IUPAC2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)14-5-1-2-6-16(14)25-17-8-7-12(19(26)27)10-15(17)24-18(25)11-13-4-3-9-28-13/h3-4,7-10,14,16H,1-2,5-6,11H2,(H,26,27)
InChIKeyUJXUORGNYKDDFC-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.68
Rot. Bonds4

About 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid

2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 86714451) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid
PubChem CID86714451
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)14-5-1-2-6-16(14)25-17-8-7-12(19(26)27)10-15(17)24-18(25)11-13-4-3-9-28-13/h3-4,7-10,14,16H,1-2,5-6,11H2,(H,26,27)
InChIKeyUJXUORGNYKDDFC-UHFFFAOYSA-N
XLogP5.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid (CID 86714451) is 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F.
What is the InChIKey of 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid?
The InChIKey is UJXUORGNYKDDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)14-5-1-2-6-16(14)25-17-8-7-12(19(26)27)10-15(17)24-18(25)11-13-4-3-9-28-13/h3-4,7-10,14,16H,1-2,5-6,11H2,(H,26,27).
What are the key properties of 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid?
2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 86714451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).