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

C20H18F3N3O3S2 — CID 24988883

IUPAC2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)n1
InChIInChI=1S/C20H18F3N3O3S2/c21-20(22,23)14-3-1-2-4-15(14)29-13-5-7-26(8-6-13)19-24-10-16(31-19)18-25-12(11-30-18)9-17(27)28/h1-4,10-11,13H,5-9H2,(H,27,28)
InChIKeyYIEBSWREUUAXDW-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.96
Rot. Bonds6

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

2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 24988883) has the molecular formula C20H18F3N3O3S2 and a molecular weight of 469.51 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]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid
PubChem CID24988883
Molecular FormulaC20H18F3N3O3S2
Molecular Weight469.51 g/mol
Exact Mass469.07
IUPAC Name2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)n1
InChIInChI=1S/C20H18F3N3O3S2/c21-20(22,23)14-3-1-2-4-15(14)29-13-5-7-26(8-6-13)19-24-10-16(31-19)18-25-12(11-30-18)9-17(27)28/h1-4,10-11,13H,5-9H2,(H,27,28)
InChIKeyYIEBSWREUUAXDW-UHFFFAOYSA-N
XLogP4.96
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.96
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]acetic 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]acetic acid (CID 24988883) is 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic 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]acetic 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]acetic acid is O=C(O)Cc1csc(-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]acetic acid?
The InChIKey is YIEBSWREUUAXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S2/c21-20(22,23)14-3-1-2-4-15(14)29-13-5-7-26(8-6-13)19-24-10-16(31-19)18-25-12(11-30-18)9-17(27)28/h1-4,10-11,13H,5-9H2,(H,27,28).
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]acetic acid?
2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 469.51 g/mol, XLogP of 4.96, 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]acetic acid is sourced from PubChem (CID 24988883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).