2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid

C24H20F3N3O7S2 — CID 20786409

IUPAC2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1C(=O)O
InChIInChI=1S/C24H20F3N3O7S2/c1-14-18(28-10-9-20(14)37-13-24(25,26)27)12-38(33)23-29-17-5-3-4-6-19(17)30(23)39(34,35)15-7-8-21(36-2)16(11-15)22(31)32/h3-11H,12-13H2,1-2H3,(H,31,32)
InChIKeyOFQXKZFOICDVLN-UHFFFAOYSA-N
MW583.57 g/mol
LogP3.93
Rot. Bonds9

About 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid

2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid (PubChem CID 20786409) has the molecular formula C24H20F3N3O7S2 and a molecular weight of 583.57 g/mol. Its IUPAC name is 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
PubChem CID20786409
Molecular FormulaC24H20F3N3O7S2
Molecular Weight583.57 g/mol
Exact Mass583.07
IUPAC Name2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1C(=O)O
InChIInChI=1S/C24H20F3N3O7S2/c1-14-18(28-10-9-20(14)37-13-24(25,26)27)12-38(33)23-29-17-5-3-4-6-19(17)30(23)39(34,35)15-7-8-21(36-2)16(11-15)22(31)32/h3-11H,12-13H2,1-2H3,(H,31,32)
InChIKeyOFQXKZFOICDVLN-UHFFFAOYSA-N
XLogP3.93
TPSA137.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid (CID 20786409) is 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid is COc1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?
The InChIKey is OFQXKZFOICDVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O7S2/c1-14-18(28-10-9-20(14)37-13-24(25,26)27)12-38(33)23-29-17-5-3-4-6-19(17)30(23)39(34,35)15-7-8-21(36-2)16(11-15)22(31)32/h3-11H,12-13H2,1-2H3,(H,31,32).
What are the key properties of 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid?
2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid has a molecular weight of 583.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 20786409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).