2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid

C26H24F3NO5S — CID 11409795

About 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid

2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid (PubChem CID 11409795) has the molecular formula C26H24F3NO5S and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
• PubChem CID: 11409795
• Molecular Formula: C26H24F3NO5S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
• SMILES: Cc1cc(OCC[C@@H](C)Oc2ncc(C(F)(F)F)cc2C(=O)c2ccccc2)ccc1SCC(=O)O
• InChI: InChI=1S/C26H24F3NO5S/c1-16-12-20(8-9-22(16)36-15-23(31)32)34-11-10-17(2)35-25-21(13-19(14-30-25)26(27,28)29)24(33)18-6-4-3-5-7-18/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,31,32)/t17-/m1/s1
• InChIKey: CMNXDUZTDHWDIP-QGZVFWFLSA-N
• XLogP: 6.05
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid?

The IUPAC name of 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid (CID 11409795) is 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid.

What is the SMILES notation for 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid?

The canonical SMILES for 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid is Cc1cc(OCC[C@@H](C)Oc2ncc(C(F)(F)F)cc2C(=O)c2ccccc2)ccc1SCC(=O)O.

What is the InChIKey of 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid?

The InChIKey is CMNXDUZTDHWDIP-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24F3NO5S/c1-16-12-20(8-9-22(16)36-15-23(31)32)34-11-10-17(2)35-25-21(13-19(14-30-25)26(27,28)29)24(33)18-6-4-3-5-7-18/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,31,32)/t17-/m1/s1.

What are the key properties of 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid?

2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid has a molecular weight of 519.54 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid is sourced from PubChem (CID 11409795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).