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

C24H20F3N3O7S2 — CID 11296201

IUPAC2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C24H20F3N3O7S2/c1-15-19(28-11-10-21(15)37-14-24(25,26)27)13-38(33)23-29-18-4-2-3-5-20(18)30(23)39(34,35)17-8-6-16(7-9-17)36-12-22(31)32/h2-11H,12-14H2,1H3,(H,31,32)
InChIKeyHCSOGCSKJMROJJ-UHFFFAOYSA-N
MW583.57 g/mol
LogP3.69
Rot. Bonds10

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

2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid (PubChem CID 11296201) has the molecular formula C24H20F3N3O7S2 and a molecular weight of 583.57 g/mol. Its IUPAC name is 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
PubChem CID11296201
Molecular FormulaC24H20F3N3O7S2
Molecular Weight583.57 g/mol
Exact Mass583.07
IUPAC Name2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C24H20F3N3O7S2/c1-15-19(28-11-10-21(15)37-14-24(25,26)27)13-38(33)23-29-18-4-2-3-5-20(18)30(23)39(34,35)17-8-6-16(7-9-17)36-12-22(31)32/h2-11H,12-14H2,1H3,(H,31,32)
InChIKeyHCSOGCSKJMROJJ-UHFFFAOYSA-N
XLogP3.69
TPSA137.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid (CID 11296201) is 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
The InChIKey is HCSOGCSKJMROJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O7S2/c1-15-19(28-11-10-21(15)37-14-24(25,26)27)13-38(33)23-29-18-4-2-3-5-20(18)30(23)39(34,35)17-8-6-16(7-9-17)36-12-22(31)32/h2-11H,12-14H2,1H3,(H,31,32).
What are the key properties of 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid has a molecular weight of 583.57 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid is sourced from PubChem (CID 11296201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).