3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid

C22H19F4NO3S — CID 118198362

IUPAC3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(CF)c2COc2c(F)cc(CCC(=O)O)c(F)c2F)cc1
InChIInChI=1S/C22H19F4NO3S/c1-2-12-3-5-13(6-4-12)21-15(17(10-23)31-27-21)11-30-22-16(24)9-14(7-8-18(28)29)19(25)20(22)26/h3-6,9H,2,7-8,10-11H2,1H3,(H,28,29)
InChIKeyFPVBNDKAQFZXNE-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.86
Rot. Bonds9

About 3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid

3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid (PubChem CID 118198362) has the molecular formula C22H19F4NO3S and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid
PubChem CID118198362
Molecular FormulaC22H19F4NO3S
Molecular Weight453.46 g/mol
Exact Mass453.10
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(CF)c2COc2c(F)cc(CCC(=O)O)c(F)c2F)cc1
InChIInChI=1S/C22H19F4NO3S/c1-2-12-3-5-13(6-4-12)21-15(17(10-23)31-27-21)11-30-22-16(24)9-14(7-8-18(28)29)19(25)20(22)26/h3-6,9H,2,7-8,10-11H2,1H3,(H,28,29)
InChIKeyFPVBNDKAQFZXNE-UHFFFAOYSA-N
XLogP5.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid (CID 118198362) is 3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid is CCc1ccc(-c2nsc(CF)c2COc2c(F)cc(CCC(=O)O)c(F)c2F)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid?
The InChIKey is FPVBNDKAQFZXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO3S/c1-2-12-3-5-13(6-4-12)21-15(17(10-23)31-27-21)11-30-22-16(24)9-14(7-8-18(28)29)19(25)20(22)26/h3-6,9H,2,7-8,10-11H2,1H3,(H,28,29).
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid?
3-[4-[[3-(4-ethylphenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid has a molecular weight of 453.46 g/mol, XLogP of 5.86, 9 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-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3,5-trifluorophenyl]propanoic acid is sourced from PubChem (CID 118198362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).