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

C17H15F6N3O3S — CID 52948994

IUPAC2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIInChI=1S/C17H15F6N3O3S/c18-16(19,20)15(29,17(21,22)23)12-9-24-14(30-12)26-7-5-25(6-8-26)11-4-2-1-3-10(11)13(27)28/h1-4,9,29H,5-8H2,(H,27,28)
InChIKeyYUYVUYQOYLTECB-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.48
Rot. Bonds4

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

2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid (PubChem CID 52948994) has the molecular formula C17H15F6N3O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid
PubChem CID52948994
Molecular FormulaC17H15F6N3O3S
Molecular Weight455.38 g/mol
Exact Mass455.07
IUPAC Name2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIInChI=1S/C17H15F6N3O3S/c18-16(19,20)15(29,17(21,22)23)12-9-24-14(30-12)26-7-5-25(6-8-26)11-4-2-1-3-10(11)13(27)28/h1-4,9,29H,5-8H2,(H,27,28)
InChIKeyYUYVUYQOYLTECB-UHFFFAOYSA-N
XLogP3.48
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid (CID 52948994) is 2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid is O=C(O)c1ccccc1N1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1.
What is the InChIKey of 2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid?
The InChIKey is YUYVUYQOYLTECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O3S/c18-16(19,20)15(29,17(21,22)23)12-9-24-14(30-12)26-7-5-25(6-8-26)11-4-2-1-3-10(11)13(27)28/h1-4,9,29H,5-8H2,(H,27,28).
What are the key properties of 2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid?
2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid has a molecular weight of 455.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 52948994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).