1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide

C26H30F3N3O5S — CID 135288944

IUPAC1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)C(CO)(c1ccccc1)n1c(COC2CCC(C(F)(F)F)CC2)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C26H30F3N3O5S/c1-2-38(35,36)25(16-33,18-6-4-3-5-7-18)32-22-13-8-17(24(30)34)14-21(22)31-23(32)15-37-20-11-9-19(10-12-20)26(27,28)29/h3-8,13-14,19-20,33H,2,9-12,15-16H2,1H3,(H2,30,34)
InChIKeyRMHJQGITSYWSKD-UHFFFAOYSA-N
MW553.60 g/mol
LogP3.90
Rot. Bonds9

About 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide

1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide (PubChem CID 135288944) has the molecular formula C26H30F3N3O5S and a molecular weight of 553.60 g/mol. Its IUPAC name is 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide
PubChem CID135288944
Molecular FormulaC26H30F3N3O5S
Molecular Weight553.60 g/mol
Exact Mass553.19
IUPAC Name1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)C(CO)(c1ccccc1)n1c(COC2CCC(C(F)(F)F)CC2)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C26H30F3N3O5S/c1-2-38(35,36)25(16-33,18-6-4-3-5-7-18)32-22-13-8-17(24(30)34)14-21(22)31-23(32)15-37-20-11-9-19(10-12-20)26(27,28)29/h3-8,13-14,19-20,33H,2,9-12,15-16H2,1H3,(H2,30,34)
InChIKeyRMHJQGITSYWSKD-UHFFFAOYSA-N
XLogP3.90
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide (CID 135288944) is 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide is CCS(=O)(=O)C(CO)(c1ccccc1)n1c(COC2CCC(C(F)(F)F)CC2)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide?
The InChIKey is RMHJQGITSYWSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O5S/c1-2-38(35,36)25(16-33,18-6-4-3-5-7-18)32-22-13-8-17(24(30)34)14-21(22)31-23(32)15-37-20-11-9-19(10-12-20)26(27,28)29/h3-8,13-14,19-20,33H,2,9-12,15-16H2,1H3,(H2,30,34).
What are the key properties of 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide?
1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 135288944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).