3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C23H20F5NO3S — CID 90418540

IUPAC3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C23H20F5NO3S/c1-3-13-4-6-15(7-5-13)19-16(21(33-29-19)23(26,27)28)11-32-20-17(24)9-14(10-18(20)25)8-12(2)22(30)31/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,30,31)
InChIKeyMRYSFFLZDVDBMK-UHFFFAOYSA-N
MW485.47 g/mol
LogP6.51
Rot. Bonds8

About 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 90418540) has the molecular formula C23H20F5NO3S and a molecular weight of 485.47 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID90418540
Molecular FormulaC23H20F5NO3S
Molecular Weight485.47 g/mol
Exact Mass485.11
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C23H20F5NO3S/c1-3-13-4-6-15(7-5-13)19-16(21(33-29-19)23(26,27)28)11-32-20-17(24)9-14(10-18(20)25)8-12(2)22(30)31/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,30,31)
InChIKeyMRYSFFLZDVDBMK-UHFFFAOYSA-N
XLogP6.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 56.51
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]phenyl]-2-methylpropanoic acid
CID 90417633
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide
CID 166656976
3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 90418333
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-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 85472360
4-[(2,6-difluorophenoxy)methyl]-3-(4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazole
CID 141468334
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-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418349
3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
CID 141468358
3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid
CID 118198362
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol
CID 90418008

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 90418540) is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is MRYSFFLZDVDBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5NO3S/c1-3-13-4-6-15(7-5-13)19-16(21(33-29-19)23(26,27)28)11-32-20-17(24)9-14(10-18(20)25)8-12(2)22(30)31/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 485.47 g/mol, XLogP of 6.51, 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-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90418540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).