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

C23H22F3NO3S — CID 10127508

IUPAC3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid
SMILESCc1cc(COCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
InChIInChI=1S/C23H22F3NO3S/c1-14-11-16(3-4-17(14)7-10-21(28)29)12-30-13-20-15(2)27-22(31-20)18-5-8-19(9-6-18)23(24,25)26/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,28,29)
InChIKeyQQHYBWQCDQDUJU-UHFFFAOYSA-N
MW449.49 g/mol
LogP6.18
Rot. Bonds8

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

3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid (PubChem CID 10127508) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid
PubChem CID10127508
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid
SMILESCc1cc(COCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
InChIInChI=1S/C23H22F3NO3S/c1-14-11-16(3-4-17(14)7-10-21(28)29)12-30-13-20-15(2)27-22(31-20)18-5-8-19(9-6-18)23(24,25)26/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,28,29)
InChIKeyQQHYBWQCDQDUJU-UHFFFAOYSA-N
XLogP6.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 56.18
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-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid (CID 10127508) is 3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid is Cc1cc(COCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid?
The InChIKey is QQHYBWQCDQDUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c1-14-11-16(3-4-17(14)7-10-21(28)29)12-30-13-20-15(2)27-22(31-20)18-5-8-19(9-6-18)23(24,25)26/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid?
3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid has a molecular weight of 449.49 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 10127508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).