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

C26H24F3NO5S — CID 11409795

IUPAC2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ncc(C(F)(F)F)cc2C(=O)c2ccccc2)ccc1SCC(=O)O
InChIInChI=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
InChIKeyCMNXDUZTDHWDIP-QGZVFWFLSA-N
MW519.54 g/mol
LogP6.05
Rot. Bonds11

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 Name2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
PubChem CID11409795
Molecular FormulaC26H24F3NO5S
Molecular Weight519.54 g/mol
Exact Mass519.13
IUPAC Name2-[4-[(3R)-3-[[3-benzoyl-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ncc(C(F)(F)F)cc2C(=O)c2ccccc2)ccc1SCC(=O)O
InChIInChI=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
InChIKeyCMNXDUZTDHWDIP-QGZVFWFLSA-N
XLogP6.05
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).