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

C21H14ClF6NO3S — CID 90442039

IUPAC3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H14ClF6NO3S/c22-13-5-1-12(2-6-13)18-15(19(33-29-18)21(26,27)28)10-32-14-7-3-11(4-8-17(30)31)16(9-14)20(23,24)25/h1-3,5-7,9H,4,8,10H2,(H,30,31)
InChIKeyMHLVHXTTZZBORB-UHFFFAOYSA-N
MW509.86 g/mol
LogP7.10
Rot. Bonds7

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

3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 90442039) has the molecular formula C21H14ClF6NO3S and a molecular weight of 509.86 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID90442039
Molecular FormulaC21H14ClF6NO3S
Molecular Weight509.86 g/mol
Exact Mass509.03
IUPAC Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H14ClF6NO3S/c22-13-5-1-12(2-6-13)18-15(19(33-29-18)21(26,27)28)10-32-14-7-3-11(4-8-17(30)31)16(9-14)20(23,24)25/h1-3,5-7,9H,4,8,10H2,(H,30,31)
InChIKeyMHLVHXTTZZBORB-UHFFFAOYSA-N
XLogP7.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (CID 90442039) is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is MHLVHXTTZZBORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF6NO3S/c22-13-5-1-12(2-6-13)18-15(19(33-29-18)21(26,27)28)10-32-14-7-3-11(4-8-17(30)31)16(9-14)20(23,24)25/h1-3,5-7,9H,4,8,10H2,(H,30,31).
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 509.86 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 90442039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).