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

C20H15F4NO3S — CID 118533569

IUPAC3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cc(F)cc(-c3cccc(OC(F)(F)F)c3)c2)s1
InChIInChI=1S/C20H15F4NO3S/c1-11-10-25-19(29-11)17(9-18(26)27)14-5-13(6-15(21)7-14)12-3-2-4-16(8-12)28-20(22,23)24/h2-8,10,17H,9H2,1H3,(H,26,27)
InChIKeyCINJFPRMVJAOQK-UHFFFAOYSA-N
MW425.40 g/mol
LogP5.76
Rot. Bonds6

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

3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533569) has the molecular formula C20H15F4NO3S and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID118533569
Molecular FormulaC20H15F4NO3S
Molecular Weight425.40 g/mol
Exact Mass425.07
IUPAC Name3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cc(F)cc(-c3cccc(OC(F)(F)F)c3)c2)s1
InChIInChI=1S/C20H15F4NO3S/c1-11-10-25-19(29-11)17(9-18(26)27)14-5-13(6-15(21)7-14)12-3-2-4-16(8-12)28-20(22,23)24/h2-8,10,17H,9H2,1H3,(H,26,27)
InChIKeyCINJFPRMVJAOQK-UHFFFAOYSA-N
XLogP5.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533569) is 3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cc(F)cc(-c3cccc(OC(F)(F)F)c3)c2)s1.
What is the InChIKey of 3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is CINJFPRMVJAOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO3S/c1-11-10-25-19(29-11)17(9-18(26)27)14-5-13(6-15(21)7-14)12-3-2-4-16(8-12)28-20(22,23)24/h2-8,10,17H,9H2,1H3,(H,26,27).
What are the key properties of 3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 425.40 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).