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

C21H15ClF5NO3S — CID 118184938

IUPAC3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1C(F)F
InChIInChI=1S/C21H15ClF5NO3S/c22-13-5-1-12(2-6-13)18-16(19(32-28-18)21(25,26)27)10-31-14-7-3-11(4-8-17(29)30)15(9-14)20(23)24/h1-3,5-7,9,20H,4,8,10H2,(H,29,30)
InChIKeyUOYZSMXCWBVPFW-UHFFFAOYSA-N
MW491.87 g/mol
LogP7.02
Rot. Bonds8

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

3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid (PubChem CID 118184938) has the molecular formula C21H15ClF5NO3S and a molecular weight of 491.87 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid
PubChem CID118184938
Molecular FormulaC21H15ClF5NO3S
Molecular Weight491.87 g/mol
Exact Mass491.04
IUPAC Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1C(F)F
InChIInChI=1S/C21H15ClF5NO3S/c22-13-5-1-12(2-6-13)18-16(19(32-28-18)21(25,26)27)10-31-14-7-3-11(4-8-17(29)30)15(9-14)20(23)24/h1-3,5-7,9,20H,4,8,10H2,(H,29,30)
InChIKeyUOYZSMXCWBVPFW-UHFFFAOYSA-N
XLogP7.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.87
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]phenyl]-2-methylpropanoic acid
CID 90417633
3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 90418333
3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid
CID 174994095
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]-2,3-difluorophenyl]propanoic acid
CID 90418840
3-[4-[[3-(3-fluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418729
3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
CID 141468358
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-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 118184928
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 85472360
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid (CID 118184938) is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1C(F)F.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid?
The InChIKey is UOYZSMXCWBVPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF5NO3S/c22-13-5-1-12(2-6-13)18-16(19(32-28-18)21(25,26)27)10-31-14-7-3-11(4-8-17(29)30)15(9-14)20(23)24/h1-3,5-7,9,20H,4,8,10H2,(H,29,30).
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid?
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid has a molecular weight of 491.87 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 118184938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).