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

C21H15ClF5NO3S — CID 85472618

IUPAC3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c1F
InChIInChI=1S/C21H15ClF5NO3S/c1-10-12(4-7-16(29)30)8-15(23)19(17(10)24)31-9-14-18(11-2-5-13(22)6-3-11)28-32-20(14)21(25,26)27/h2-3,5-6,8H,4,7,9H2,1H3,(H,29,30)
InChIKeyVJJZBANOLIEKON-UHFFFAOYSA-N
MW491.87 g/mol
LogP6.67
Rot. Bonds7

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

3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid (PubChem CID 85472618) has the molecular formula C21H15ClF5NO3S and a molecular weight of 491.87 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
PubChem CID85472618
Molecular FormulaC21H15ClF5NO3S
Molecular Weight491.87 g/mol
Exact Mass491.04
IUPAC Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c1F
InChIInChI=1S/C21H15ClF5NO3S/c1-10-12(4-7-16(29)30)8-15(23)19(17(10)24)31-9-14-18(11-2-5-13(22)6-3-11)28-32-20(14)21(25,26)27/h2-3,5-6,8H,4,7,9H2,1H3,(H,29,30)
InChIKeyVJJZBANOLIEKON-UHFFFAOYSA-N
XLogP6.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.87
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid (CID 85472618) is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c1F.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid?
The InChIKey is VJJZBANOLIEKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF5NO3S/c1-10-12(4-7-16(29)30)8-15(23)19(17(10)24)31-9-14-18(11-2-5-13(22)6-3-11)28-32-20(14)21(25,26)27/h2-3,5-6,8H,4,7,9H2,1H3,(H,29,30).
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid?
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid has a molecular weight of 491.87 g/mol, XLogP of 6.67, 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]-3,5-difluoro-2-methylphenyl]propanoic acid is sourced from PubChem (CID 85472618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).