3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid

C25H26F3NO3S — CID 10217421

IUPAC3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CCC(=O)O)c(C)c1
InChIInChI=1S/C25H26F3NO3S/c1-3-4-22-21(29-24(33-22)18-5-9-19(10-6-18)25(26,27)28)13-14-32-20-11-7-17(16(2)15-20)8-12-23(30)31/h5-7,9-11,15H,3-4,8,12-14H2,1-2H3,(H,30,31)
InChIKeyROZKRPMMKIQRAI-UHFFFAOYSA-N
MW477.55 g/mol
LogP6.73
Rot. Bonds10

About 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid

3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10217421) has the molecular formula C25H26F3NO3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID10217421
Molecular FormulaC25H26F3NO3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CCC(=O)O)c(C)c1
InChIInChI=1S/C25H26F3NO3S/c1-3-4-22-21(29-24(33-22)18-5-9-19(10-6-18)25(26,27)28)13-14-32-20-11-7-17(16(2)15-20)8-12-23(30)31/h5-7,9-11,15H,3-4,8,12-14H2,1-2H3,(H,30,31)
InChIKeyROZKRPMMKIQRAI-UHFFFAOYSA-N
XLogP6.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10217421) is 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is CCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is ROZKRPMMKIQRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3S/c1-3-4-22-21(29-24(33-22)18-5-9-19(10-6-18)25(26,27)28)13-14-32-20-11-7-17(16(2)15-20)8-12-23(30)31/h5-7,9-11,15H,3-4,8,12-14H2,1-2H3,(H,30,31).
What are the key properties of 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 477.55 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10217421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).