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

C21H16ClF4NO3S — CID 90418849

IUPAC3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)cc1CCC(=O)O
InChIInChI=1S/C21H16ClF4NO3S/c1-11-8-17(16(23)9-13(11)4-7-18(28)29)30-10-15-19(12-2-5-14(22)6-3-12)27-31-20(15)21(24,25)26/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,28,29)
InChIKeyRPOJRRAPBWAVPF-UHFFFAOYSA-N
MW473.88 g/mol
LogP6.53
Rot. Bonds7

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

3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid (PubChem CID 90418849) has the molecular formula C21H16ClF4NO3S and a molecular weight of 473.88 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
PubChem CID90418849
Molecular FormulaC21H16ClF4NO3S
Molecular Weight473.88 g/mol
Exact Mass473.05
IUPAC Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)cc1CCC(=O)O
InChIInChI=1S/C21H16ClF4NO3S/c1-11-8-17(16(23)9-13(11)4-7-18(28)29)30-10-15-19(12-2-5-14(22)6-3-12)27-31-20(15)21(24,25)26/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,28,29)
InChIKeyRPOJRRAPBWAVPF-UHFFFAOYSA-N
XLogP6.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 56.53
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]-5-fluoro-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid (CID 90418849) is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid is Cc1cc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)cc1CCC(=O)O.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid?
The InChIKey is RPOJRRAPBWAVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4NO3S/c1-11-8-17(16(23)9-13(11)4-7-18(28)29)30-10-15-19(12-2-5-14(22)6-3-12)27-31-20(15)21(24,25)26/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,28,29).
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid?
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid has a molecular weight of 473.88 g/mol, XLogP of 6.53, 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]-5-fluoro-2-methylphenyl]propanoic acid is sourced from PubChem (CID 90418849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).