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

C23H22F3NO3S — CID 16734727

IUPAC3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C23H22F3NO3S/c1-15(13-22(28)29)16-6-10-19(11-7-16)30-12-2-3-21-27-20(14-31-21)17-4-8-18(9-5-17)23(24,25)26/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,29)
InChIKeyLPUUIQJYTOFHLY-UHFFFAOYSA-N
MW449.49 g/mol
LogP6.42
Rot. Bonds9

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

3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid (PubChem CID 16734727) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid
PubChem CID16734727
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C23H22F3NO3S/c1-15(13-22(28)29)16-6-10-19(11-7-16)30-12-2-3-21-27-20(14-31-21)17-4-8-18(9-5-17)23(24,25)26/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,29)
InChIKeyLPUUIQJYTOFHLY-UHFFFAOYSA-N
XLogP6.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 56.42
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-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid (CID 16734727) is 3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid?
The InChIKey is LPUUIQJYTOFHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c1-15(13-22(28)29)16-6-10-19(11-7-16)30-12-2-3-21-27-20(14-31-21)17-4-8-18(9-5-17)23(24,25)26/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,29).
What are the key properties of 3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid?
3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid has a molecular weight of 449.49 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenyl]butanoic acid is sourced from PubChem (CID 16734727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).