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

C28H21ClF5NO3S — CID 174994092

IUPAC3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
SMILESCc1c(OCc2c(-c3c(F)cc(Cl)cc3F)nsc2C(F)(F)F)ccc(-c2ccc(CCC(=O)O)cc2)c1C
InChIInChI=1S/C28H21ClF5NO3S/c1-14-15(2)23(9-8-19(14)17-6-3-16(4-7-17)5-10-24(36)37)38-13-20-26(35-39-27(20)28(32,33)34)25-21(30)11-18(29)12-22(25)31/h3-4,6-9,11-12H,5,10,13H2,1-2H3,(H,36,37)
InChIKeyXKLTVQYPRSPOBR-UHFFFAOYSA-N
MW581.99 g/mol
LogP8.64
Rot. Bonds8

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

3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid (PubChem CID 174994092) has the molecular formula C28H21ClF5NO3S and a molecular weight of 581.99 g/mol. Its IUPAC name is 3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
PubChem CID174994092
Molecular FormulaC28H21ClF5NO3S
Molecular Weight581.99 g/mol
Exact Mass581.09
IUPAC Name3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
SMILESCc1c(OCc2c(-c3c(F)cc(Cl)cc3F)nsc2C(F)(F)F)ccc(-c2ccc(CCC(=O)O)cc2)c1C
InChIInChI=1S/C28H21ClF5NO3S/c1-14-15(2)23(9-8-19(14)17-6-3-16(4-7-17)5-10-24(36)37)38-13-20-26(35-39-27(20)28(32,33)34)25-21(30)11-18(29)12-22(25)31/h3-4,6-9,11-12H,5,10,13H2,1-2H3,(H,36,37)
InChIKeyXKLTVQYPRSPOBR-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-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-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-[[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-[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-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
CID 85472618
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
3-[4-[[3-(3,4-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90418666
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-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 118184928
3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85471958
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid
CID 90418840
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 85472360

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid?
The IUPAC name of 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) is 3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid is Cc1c(OCc2c(-c3c(F)cc(Cl)cc3F)nsc2C(F)(F)F)ccc(-c2ccc(CCC(=O)O)cc2)c1C.
What is the InChIKey of 3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid?
The InChIKey is XKLTVQYPRSPOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF5NO3S/c1-14-15(2)23(9-8-19(14)17-6-3-16(4-7-17)5-10-24(36)37)38-13-20-26(35-39-27(20)28(32,33)34)25-21(30)11-18(29)12-22(25)31/h3-4,6-9,11-12H,5,10,13H2,1-2H3,(H,36,37).
What are the key properties of 3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid?
3-[4-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-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-[4-[[3-(4-chloro-2,6-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 174994092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).