3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid

C21H16F5NO4S — CID 90418333

IUPAC3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C21H16F5NO4S/c1-30-13-5-3-12(4-6-13)18-14(20(32-27-18)21(24,25)26)10-31-19-15(22)8-11(9-16(19)23)2-7-17(28)29/h3-6,8-9H,2,7,10H2,1H3,(H,28,29)
InChIKeyMPEXTWFVWCFKPA-UHFFFAOYSA-N
MW473.42 g/mol
LogP5.71
Rot. Bonds8

About 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 90418333) has the molecular formula C21H16F5NO4S and a molecular weight of 473.42 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID90418333
Molecular FormulaC21H16F5NO4S
Molecular Weight473.42 g/mol
Exact Mass473.07
IUPAC Name3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C21H16F5NO4S/c1-30-13-5-3-12(4-6-13)18-14(20(32-27-18)21(24,25)26)10-31-19-15(22)8-11(9-16(19)23)2-7-17(28)29/h3-6,8-9H,2,7,10H2,1H3,(H,28,29)
InChIKeyMPEXTWFVWCFKPA-UHFFFAOYSA-N
XLogP5.71
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[3-(3,4-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90418666
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide
CID 166656976
3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 91810822
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
CID 85472618
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 85472360
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 90418540
3-[4-[[3-(3-fluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418729
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid
CID 118184938
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid
CID 90418840
3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
CID 174994092
4-[(2,6-difluorophenoxy)methyl]-3-(4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazole
CID 141468334
3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90443676

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid (CID 90418333) is 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1.
What is the InChIKey of 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is MPEXTWFVWCFKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO4S/c1-30-13-5-3-12(4-6-13)18-14(20(32-27-18)21(24,25)26)10-31-19-15(22)8-11(9-16(19)23)2-7-17(28)29/h3-6,8-9H,2,7,10H2,1H3,(H,28,29).
What are the key properties of 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 473.42 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90418333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).