2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid

C18H16F6N2O3S — CID 52941384

IUPAC2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIInChI=1S/C18H16F6N2O3S/c19-17(20,21)16(29,18(22,23)24)13-9-25-15(30-13)26-7-5-10(6-8-26)11-3-1-2-4-12(11)14(27)28/h1-4,9-10,29H,5-8H2,(H,27,28)
InChIKeyIWYOXAHNVDYMAB-UHFFFAOYSA-N
MW454.39 g/mol
LogP4.54
Rot. Bonds4

About 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid

2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid (PubChem CID 52941384) has the molecular formula C18H16F6N2O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid
PubChem CID52941384
Molecular FormulaC18H16F6N2O3S
Molecular Weight454.39 g/mol
Exact Mass454.08
IUPAC Name2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIInChI=1S/C18H16F6N2O3S/c19-17(20,21)16(29,18(22,23)24)13-9-25-15(30-13)26-7-5-10(6-8-26)11-3-1-2-4-12(11)14(27)28/h1-4,9-10,29H,5-8H2,(H,27,28)
InChIKeyIWYOXAHNVDYMAB-UHFFFAOYSA-N
XLogP4.54
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid?
The IUPAC name of 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid (CID 52941384) is 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid is O=C(O)c1ccccc1C1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1.
What is the InChIKey of 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid?
The InChIKey is IWYOXAHNVDYMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O3S/c19-17(20,21)16(29,18(22,23)24)13-9-25-15(30-13)26-7-5-10(6-8-26)11-3-1-2-4-12(11)14(27)28/h1-4,9-10,29H,5-8H2,(H,27,28).
What are the key properties of 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid?
2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid has a molecular weight of 454.39 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 52941384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).