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

C29H21F6NO3S — CID 88941524

IUPAC2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=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)
InChIKeyXDVJUXJNUJQNTN-UHFFFAOYSA-N
MW577.55 g/mol
LogP8.52
Rot. Bonds8

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 Name2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID88941524
Molecular FormulaC29H21F6NO3S
Molecular Weight577.55 g/mol
Exact Mass577.11
IUPAC Name2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=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)
InChIKeyXDVJUXJNUJQNTN-UHFFFAOYSA-N
XLogP8.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.55
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22280076
2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 21109315
2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 142816017

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).