2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid

C19H25F3N2O5S — CID 69162446

IUPAC2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)C(C)(C)C(=O)O)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C19H25F3N2O5S/c1-17(2,3)11-15-23-13-10-12(30(27,28)18(4,5)16(25)26)6-7-14(13)24(15)8-9-29-19(20,21)22/h6-7,10H,8-9,11H2,1-5H3,(H,25,26)
InChIKeyZMDAFNUEYMAGBS-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.80
Rot. Bonds7

About 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid

2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid (PubChem CID 69162446) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid
PubChem CID69162446
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)C(C)(C)C(=O)O)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C19H25F3N2O5S/c1-17(2,3)11-15-23-13-10-12(30(27,28)18(4,5)16(25)26)6-7-14(13)24(15)8-9-29-19(20,21)22/h6-7,10H,8-9,11H2,1-5H3,(H,25,26)
InChIKeyZMDAFNUEYMAGBS-UHFFFAOYSA-N
XLogP3.80
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid (CID 69162446) is 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid is CC(C)(C)Cc1nc2cc(S(=O)(=O)C(C)(C)C(=O)O)ccc2n1CCOC(F)(F)F.
What is the InChIKey of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid?
The InChIKey is ZMDAFNUEYMAGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-17(2,3)11-15-23-13-10-12(30(27,28)18(4,5)16(25)26)6-7-14(13)24(15)8-9-29-19(20,21)22/h6-7,10H,8-9,11H2,1-5H3,(H,25,26).
What are the key properties of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid?
2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid has a molecular weight of 450.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 69162446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).