2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid

C₂₉H₂₁F₆NO₃S — CID 88941524

About 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 88941524) has the molecular formula C₂₉H₂₁F₆NO₃S and a molecular weight of 577.55 g/mol. Its IUPAC name is 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
• PubChem CID: 88941524
• Molecular Formula: C₂₉H₂₁F₆NO₃S
• Molecular Weight: 577.55 g/mol
• Exact Mass: 577.11
• IUPAC Name: 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
• InChI: InChI=1S/C29H21F6NO3S/c1-17-12-23(10-11-26(17)39-15-27(37)38)40-16-18-13-24(19-2-6-21(7-3-19)28(30,31)32)36-25(14-18)20-4-8-22(9-5-20)29(33,34)35/h2-14H,15-16H2,1H3,(H,37,38)
• InChIKey: XDVJUXJNUJQNTN-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 88941524) is 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid?

The InChIKey is XDVJUXJNUJQNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6NO3S/c1-17-12-23(10-11-26(17)39-15-27(37)38)40-16-18-13-24(19-2-6-21(7-3-19)28(30,31)32)36-25(14-18)20-4-8-22(9-5-20)29(33,34)35/h2-14H,15-16H2,1H3,(H,37,38).

What are the key properties of 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid?

2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 577.55 g/mol, XLogP of 8.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 88941524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88941524 — identifiers, structure, computed properties (public domain)

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