2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid

C21H20F3N3O3S2 — CID 66696814

IUPAC2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)n1
InChIInChI=1S/C21H20F3N3O3S2/c1-12(19(28)29)15-11-31-18(26-15)17-10-25-20(32-17)27-8-6-13(7-9-27)30-16-5-3-2-4-14(16)21(22,23)24/h2-5,10-13H,6-9H2,1H3,(H,28,29)
InChIKeyRGSSHIULWPQWBA-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.52
Rot. Bonds6

About 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid

2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 66696814) has the molecular formula C21H20F3N3O3S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid
PubChem CID66696814
Molecular FormulaC21H20F3N3O3S2
Molecular Weight483.54 g/mol
Exact Mass483.09
IUPAC Name2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)n1
InChIInChI=1S/C21H20F3N3O3S2/c1-12(19(28)29)15-11-31-18(26-15)17-10-25-20(32-17)27-8-6-13(7-9-27)30-16-5-3-2-4-14(16)21(22,23)24/h2-5,10-13H,6-9H2,1H3,(H,28,29)
InChIKeyRGSSHIULWPQWBA-UHFFFAOYSA-N
XLogP5.52
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid (CID 66696814) is 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid is CC(C(=O)O)c1csc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)n1.
What is the InChIKey of 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is RGSSHIULWPQWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S2/c1-12(19(28)29)15-11-31-18(26-15)17-10-25-20(32-17)27-8-6-13(7-9-27)30-16-5-3-2-4-14(16)21(22,23)24/h2-5,10-13H,6-9H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid?
2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 483.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 66696814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).