4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid

C21H18F3NO3S — CID 22496020

IUPAC4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid
SMILESO=C(O)CC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C21H18F3NO3S/c22-21(23,24)18-13-29-20(25-18)16(11-19(26)27)10-14-6-8-17(9-7-14)28-12-15-4-2-1-3-5-15/h1-9,13,16H,10-12H2,(H,26,27)
InChIKeyGULJNCZRMZTQEF-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.54
Rot. Bonds8

About 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid

4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid (PubChem CID 22496020) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid
PubChem CID22496020
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid
SMILESO=C(O)CC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C21H18F3NO3S/c22-21(23,24)18-13-29-20(25-18)16(11-19(26)27)10-14-6-8-17(9-7-14)28-12-15-4-2-1-3-5-15/h1-9,13,16H,10-12H2,(H,26,27)
InChIKeyGULJNCZRMZTQEF-UHFFFAOYSA-N
XLogP5.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid (CID 22496020) is 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid is O=C(O)CC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is GULJNCZRMZTQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c22-21(23,24)18-13-29-20(25-18)16(11-19(26)27)10-14-6-8-17(9-7-14)28-12-15-4-2-1-3-5-15/h1-9,13,16H,10-12H2,(H,26,27).
What are the key properties of 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid?
4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 421.44 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 22496020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).