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

C24H20F3N3O6S2 — CID 11786379

IUPAC4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C24H20F3N3O6S2/c1-14-7-8-16(22(31)32)11-21(14)38(34,35)30-19-6-4-3-5-17(19)29-23(30)37(33)12-18-15(2)20(9-10-28-18)36-13-24(25,26)27/h3-11H,12-13H2,1-2H3,(H,31,32)
InChIKeyQVSWDTZZTKMXIH-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.23
Rot. Bonds8

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

4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid (PubChem CID 11786379) has the molecular formula C24H20F3N3O6S2 and a molecular weight of 567.57 g/mol. Its IUPAC name is 4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
PubChem CID11786379
Molecular FormulaC24H20F3N3O6S2
Molecular Weight567.57 g/mol
Exact Mass567.07
IUPAC Name4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C24H20F3N3O6S2/c1-14-7-8-16(22(31)32)11-21(14)38(34,35)30-19-6-4-3-5-17(19)29-23(30)37(33)12-18-15(2)20(9-10-28-18)36-13-24(25,26)27/h3-11H,12-13H2,1-2H3,(H,31,32)
InChIKeyQVSWDTZZTKMXIH-UHFFFAOYSA-N
XLogP4.23
TPSA128.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid (CID 11786379) is 4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21.
What is the InChIKey of 4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?
The InChIKey is QVSWDTZZTKMXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O6S2/c1-14-7-8-16(22(31)32)11-21(14)38(34,35)30-19-6-4-3-5-17(19)29-23(30)37(33)12-18-15(2)20(9-10-28-18)36-13-24(25,26)27/h3-11H,12-13H2,1-2H3,(H,31,32).
What are the key properties of 4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?
4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid has a molecular weight of 567.57 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 11786379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).