3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C19H13F4NO2S — CID 86302133

IUPAC3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cc(C(F)(F)F)ccc2F)c1)c1nccs1
InChIInChI=1S/C19H13F4NO2S/c20-16-5-4-13(19(21,22)23)9-14(16)11-2-1-3-12(8-11)15(10-17(25)26)18-24-6-7-27-18/h1-9,15H,10H2,(H,25,26)
InChIKeyQCGISQFLBHIZSK-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.57
Rot. Bonds5

About 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86302133) has the molecular formula C19H13F4NO2S and a molecular weight of 395.38 g/mol. Its IUPAC name is 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86302133
Molecular FormulaC19H13F4NO2S
Molecular Weight395.38 g/mol
Exact Mass395.06
IUPAC Name3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2cc(C(F)(F)F)ccc2F)c1)c1nccs1
InChIInChI=1S/C19H13F4NO2S/c20-16-5-4-13(19(21,22)23)9-14(16)11-2-1-3-12(8-11)15(10-17(25)26)18-24-6-7-27-18/h1-9,15H,10H2,(H,25,26)
InChIKeyQCGISQFLBHIZSK-UHFFFAOYSA-N
XLogP5.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86302133) is 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is O=C(O)CC(c1cccc(-c2cc(C(F)(F)F)ccc2F)c1)c1nccs1.
What is the InChIKey of 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is QCGISQFLBHIZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO2S/c20-16-5-4-13(19(21,22)23)9-14(16)11-2-1-3-12(8-11)15(10-17(25)26)18-24-6-7-27-18/h1-9,15H,10H2,(H,25,26).
What are the key properties of 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 395.38 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86302133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).