3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid

C28H21ClF5NO3S — CID 174994095

IUPAC3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cccc(-c2cc(OCc3c(-c4c(F)cc(Cl)cc4F)nsc3C(F)(F)F)ccc2CCC(=O)O)c1C
InChIInChI=1S/C28H21ClF5NO3S/c1-14-4-3-5-19(15(14)2)20-12-18(8-6-16(20)7-9-24(36)37)38-13-21-26(35-39-27(21)28(32,33)34)25-22(30)10-17(29)11-23(25)31/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,36,37)
InChIKeyMUVMKGYYKXCFQR-UHFFFAOYSA-N
MW581.99 g/mol
LogP8.64
Rot. Bonds8

About 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid

3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid (PubChem CID 174994095) has the molecular formula C28H21ClF5NO3S and a molecular weight of 581.99 g/mol. Its IUPAC name is 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid
PubChem CID174994095
Molecular FormulaC28H21ClF5NO3S
Molecular Weight581.99 g/mol
Exact Mass581.09
IUPAC Name3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cccc(-c2cc(OCc3c(-c4c(F)cc(Cl)cc4F)nsc3C(F)(F)F)ccc2CCC(=O)O)c1C
InChIInChI=1S/C28H21ClF5NO3S/c1-14-4-3-5-19(15(14)2)20-12-18(8-6-16(20)7-9-24(36)37)38-13-21-26(35-39-27(21)28(32,33)34)25-22(30)10-17(29)11-23(25)31/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,36,37)
InChIKeyMUVMKGYYKXCFQR-UHFFFAOYSA-N
XLogP8.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]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

Related Compounds

3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
CID 174994092
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid
CID 118184938
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
CID 85472618
3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
CID 174996470
3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418349
3-[4-[[3-(3-fluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418729
3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 91810822
3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 90418333
3-[4-[[3-(3,4-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90418666
3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 118184928
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 90417633
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid
CID 90418840

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid (CID 174994095) is 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid is Cc1cccc(-c2cc(OCc3c(-c4c(F)cc(Cl)cc4F)nsc3C(F)(F)F)ccc2CCC(=O)O)c1C.
What is the InChIKey of 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid?
The InChIKey is MUVMKGYYKXCFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF5NO3S/c1-14-4-3-5-19(15(14)2)20-12-18(8-6-16(20)7-9-24(36)37)38-13-21-26(35-39-27(21)28(32,33)34)25-22(30)10-17(29)11-23(25)31/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,36,37).
What are the key properties of 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid?
3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 581.99 g/mol, XLogP of 8.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(2,3-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 174994095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).