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

C21H13F8NO3S — CID 90418476

IUPAC3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(-c3ccc(C(F)(F)F)cc3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C21H13F8NO3S/c22-14-7-10(1-6-16(31)32)8-15(23)18(14)33-9-13-17(30-34-19(13)21(27,28)29)11-2-4-12(5-3-11)20(24,25)26/h2-5,7-8H,1,6,9H2,(H,31,32)
InChIKeyJROIZJBXPOWHPO-UHFFFAOYSA-N
MW511.39 g/mol
LogP6.72
Rot. Bonds7

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

3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 90418476) has the molecular formula C21H13F8NO3S and a molecular weight of 511.39 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID90418476
Molecular FormulaC21H13F8NO3S
Molecular Weight511.39 g/mol
Exact Mass511.05
IUPAC Name3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(-c3ccc(C(F)(F)F)cc3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C21H13F8NO3S/c22-14-7-10(1-6-16(31)32)8-15(23)18(14)33-9-13-17(30-34-19(13)21(27,28)29)11-2-4-12(5-3-11)20(24,25)26/h2-5,7-8H,1,6,9H2,(H,31,32)
InChIKeyJROIZJBXPOWHPO-UHFFFAOYSA-N
XLogP6.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.39
LogP ≤ 56.72
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-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid (CID 90418476) is 3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(C(F)(F)F)cc3)nsc2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is JROIZJBXPOWHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F8NO3S/c22-14-7-10(1-6-16(31)32)8-15(23)18(14)33-9-13-17(30-34-19(13)21(27,28)29)11-2-4-12(5-3-11)20(24,25)26/h2-5,7-8H,1,6,9H2,(H,31,32).
What are the key properties of 3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 511.39 g/mol, XLogP of 6.72, 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-[[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90418476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).