2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

C27H19F6NO5S — CID 44626696

IUPAC2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C27H19F6NO5S/c1-15-12-20(10-11-21(15)38-14-23(35)36)37-13-22-34-24(16-2-6-18(7-3-16)26(28,29)30)25(40-22)17-4-8-19(9-5-17)39-27(31,32)33/h2-12H,13-14H2,1H3,(H,35,36)
InChIKeyLXXLIPWREZJZHZ-UHFFFAOYSA-N
MW583.51 g/mol
LogP7.75
Rot. Bonds9

About 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 44626696) has the molecular formula C27H19F6NO5S and a molecular weight of 583.51 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID44626696
Molecular FormulaC27H19F6NO5S
Molecular Weight583.51 g/mol
Exact Mass583.09
IUPAC Name2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C27H19F6NO5S/c1-15-12-20(10-11-21(15)38-14-23(35)36)37-13-22-34-24(16-2-6-18(7-3-16)26(28,29)30)25(40-22)17-4-8-19(9-5-17)39-27(31,32)33/h2-12H,13-14H2,1H3,(H,35,36)
InChIKeyLXXLIPWREZJZHZ-UHFFFAOYSA-N
XLogP7.75
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

GW 501516
CID 9803963
GW-0742
CID 9934458
2-(4-((4-(6-Methoxy-3-pyridinyl)-5-(4-(trifluoromethoxy)phenyl)-2-thiazolyl)methoxy)-2-methylphenoxy)acetic acid
CID 11663931
2-[2-Methyl-4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]acetic acid
CID 10274627
2-(2-Methyl-4-((4-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methylselanyl)phenoxy)acetic acid
CID 11620299
2-Methyl-2-[4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]propanoic acid
CID 16109183
2-(4-((2-(3-Fluoro-4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methylselanyl)-2-methylphenoxy)acetic acid
CID 50925503
2-[2-Methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]butylsulfanyl]phenoxy]acetic acid
CID 60166650
2-[2-Methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 9889284
{4-[4-(4-Isopropoxyphenyl)-5-(4-trifluoromethoxyphenyl)thiazol-2-ylmethoxy]-2-methylphenoxy}acetic Acid
CID 11585006
{4-[4-(4-Isopropoxy-phenyl)-5-(4-trifluoromethyl-phenyl)-thiazol-2-ylmethoxy]-2-methyl-phenoxy}-acetic acid
CID 11649750
2-[4-[1-[2-[4-(Trifluoromethyl)phenyl]-4-methylthiazol-5-yl]-3-phenylpropylthio]-2-methylphenoxy]acetic acid
CID 11997929

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 44626696) is 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is LXXLIPWREZJZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6NO5S/c1-15-12-20(10-11-21(15)38-14-23(35)36)37-13-22-34-24(16-2-6-18(7-3-16)26(28,29)30)25(40-22)17-4-8-19(9-5-17)39-27(31,32)33/h2-12H,13-14H2,1H3,(H,35,36).
What are the key properties of 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 583.51 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 44626696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).