3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid

C20H14F5NO3S — CID 90418139

IUPAC3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(-c3ccccc3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H14F5NO3S/c21-14-8-11(6-7-16(27)28)9-15(22)18(14)29-10-13-17(12-4-2-1-3-5-12)26-30-19(13)20(23,24)25/h1-5,8-9H,6-7,10H2,(H,27,28)
InChIKeyXUHRXSDKGXPQFW-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.70
Rot. Bonds7

About 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 90418139) has the molecular formula C20H14F5NO3S and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID90418139
Molecular FormulaC20H14F5NO3S
Molecular Weight443.39 g/mol
Exact Mass443.06
IUPAC Name3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(-c3ccccc3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H14F5NO3S/c21-14-8-11(6-7-16(27)28)9-15(22)18(14)29-10-13-17(12-4-2-1-3-5-12)26-30-19(13)20(23,24)25/h1-5,8-9H,6-7,10H2,(H,27,28)
InChIKeyXUHRXSDKGXPQFW-UHFFFAOYSA-N
XLogP5.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid (CID 90418139) is 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2c(-c3ccccc3)nsc2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XUHRXSDKGXPQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5NO3S/c21-14-8-11(6-7-16(27)28)9-15(22)18(14)29-10-13-17(12-4-2-1-3-5-12)26-30-19(13)20(23,24)25/h1-5,8-9H,6-7,10H2,(H,27,28).
What are the key properties of 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 443.39 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90418139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).