3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid

C26H28F3NO3S — CID 16734476

IUPAC3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)cc1CC(C)(C)C(=O)O
InChIInChI=1S/C26H28F3NO3S/c1-16-13-22(17(2)12-19(16)14-25(3,4)24(31)32)33-11-5-6-23-30-21(15-34-23)18-7-9-20(10-8-18)26(27,28)29/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,31,32)
InChIKeyQPDODWBPQUTCCG-UHFFFAOYSA-N
MW491.58 g/mol
LogP7.11
Rot. Bonds9

About 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid

3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 16734476) has the molecular formula C26H28F3NO3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid
PubChem CID16734476
Molecular FormulaC26H28F3NO3S
Molecular Weight491.58 g/mol
Exact Mass491.17
IUPAC Name3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)cc1CC(C)(C)C(=O)O
InChIInChI=1S/C26H28F3NO3S/c1-16-13-22(17(2)12-19(16)14-25(3,4)24(31)32)33-11-5-6-23-30-21(15-34-23)18-7-9-20(10-8-18)26(27,28)29/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,31,32)
InChIKeyQPDODWBPQUTCCG-UHFFFAOYSA-N
XLogP7.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid (CID 16734476) is 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid is Cc1cc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)cc1CC(C)(C)C(=O)O.
What is the InChIKey of 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is QPDODWBPQUTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3S/c1-16-13-22(17(2)12-19(16)14-25(3,4)24(31)32)33-11-5-6-23-30-21(15-34-23)18-7-9-20(10-8-18)26(27,28)29/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,31,32).
What are the key properties of 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid?
3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 491.58 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 16734476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).