3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C24H23F4NO3S — CID 90418349

IUPAC3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)c(F)c1
InChIInChI=1S/C24H23F4NO3S/c1-4-15-5-8-17(19(25)11-15)22-18(23(33-29-22)24(26,27)28)12-32-20-9-6-16(7-10-21(30)31)13(2)14(20)3/h5-6,8-9,11H,4,7,10,12H2,1-3H3,(H,30,31)
InChIKeyMRVMLCOMMXGCLS-UHFFFAOYSA-N
MW481.51 g/mol
LogP6.74
Rot. Bonds8

About 3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90418349) has the molecular formula C24H23F4NO3S and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90418349
Molecular FormulaC24H23F4NO3S
Molecular Weight481.51 g/mol
Exact Mass481.13
IUPAC Name3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)c(F)c1
InChIInChI=1S/C24H23F4NO3S/c1-4-15-5-8-17(19(25)11-15)22-18(23(33-29-22)24(26,27)28)12-32-20-9-6-16(7-10-21(30)31)13(2)14(20)3/h5-6,8-9,11H,4,7,10,12H2,1-3H3,(H,30,31)
InChIKeyMRVMLCOMMXGCLS-UHFFFAOYSA-N
XLogP6.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90418349) is 3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)c(F)c1.
What is the InChIKey of 3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is MRVMLCOMMXGCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO3S/c1-4-15-5-8-17(19(25)11-15)22-18(23(33-29-22)24(26,27)28)12-32-20-9-6-16(7-10-21(30)31)13(2)14(20)3/h5-6,8-9,11H,4,7,10,12H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 481.51 g/mol, XLogP of 6.74, 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-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90418349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).