2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid

C27H26F3N3O7S2 — CID 22479341

IUPAC2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(OCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C27H26F3N3O7S2/c1-17-21(31-13-12-23(17)40-16-27(28,29)30)14-41(36)25-32-20-6-4-5-7-22(20)33(25)42(37,38)19-10-8-18(9-11-19)39-15-26(2,3)24(34)35/h4-13H,14-16H2,1-3H3,(H,34,35)
InChIKeyXILKRNRRTNEUKV-UHFFFAOYSA-N
MW625.65 g/mol
LogP4.72
Rot. Bonds11

About 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid

2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid (PubChem CID 22479341) has the molecular formula C27H26F3N3O7S2 and a molecular weight of 625.65 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid
PubChem CID22479341
Molecular FormulaC27H26F3N3O7S2
Molecular Weight625.65 g/mol
Exact Mass625.12
IUPAC Name2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(OCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C27H26F3N3O7S2/c1-17-21(31-13-12-23(17)40-16-27(28,29)30)14-41(36)25-32-20-6-4-5-7-22(20)33(25)42(37,38)19-10-8-18(9-11-19)39-15-26(2,3)24(34)35/h4-13H,14-16H2,1-3H3,(H,34,35)
InChIKeyXILKRNRRTNEUKV-UHFFFAOYSA-N
XLogP4.72
TPSA137.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid (CID 22479341) is 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(OCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid?
The InChIKey is XILKRNRRTNEUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O7S2/c1-17-21(31-13-12-23(17)40-16-27(28,29)30)14-41(36)25-32-20-6-4-5-7-22(20)33(25)42(37,38)19-10-8-18(9-11-19)39-15-26(2,3)24(34)35/h4-13H,14-16H2,1-3H3,(H,34,35).
What are the key properties of 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid?
2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid has a molecular weight of 625.65 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid is sourced from PubChem (CID 22479341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).