3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide

C25H22F3N3O4S — CID 164940366

IUPAC3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)C(F)(F)F)nc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc21
InChIInChI=1S/C25H22F3N3O4S/c1-3-31-21-14-16(22(32)29-18-10-7-11-19(15-18)36(2,34)35)12-13-20(21)30-23(31)24(33,25(26,27)28)17-8-5-4-6-9-17/h4-15,33H,3H2,1-2H3,(H,29,32)
InChIKeyYFYBYZCYEWXYIK-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.51
Rot. Bonds6

About 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide

3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide (PubChem CID 164940366) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide
PubChem CID164940366
Molecular FormulaC25H22F3N3O4S
Molecular Weight517.53 g/mol
Exact Mass517.13
IUPAC Name3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)C(F)(F)F)nc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc21
InChIInChI=1S/C25H22F3N3O4S/c1-3-31-21-14-16(22(32)29-18-10-7-11-19(15-18)36(2,34)35)12-13-20(21)30-23(31)24(33,25(26,27)28)17-8-5-4-6-9-17/h4-15,33H,3H2,1-2H3,(H,29,32)
InChIKeyYFYBYZCYEWXYIK-UHFFFAOYSA-N
XLogP4.51
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide (CID 164940366) is 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)C(F)(F)F)nc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc21.
What is the InChIKey of 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide?
The InChIKey is YFYBYZCYEWXYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-3-31-21-14-16(22(32)29-18-10-7-11-19(15-18)36(2,34)35)12-13-20(21)30-23(31)24(33,25(26,27)28)17-8-5-4-6-9-17/h4-15,33H,3H2,1-2H3,(H,29,32).
What are the key properties of 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide?
3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide has a molecular weight of 517.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(3-methylsulfonylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 164940366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).