[4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate

C10H10BrF3N2O3S — CID 140718335

IUPAC[4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(O)(c2nc(Br)cs2)CC1)C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O3S/c11-6-5-20-7(15-6)9(18)1-3-16(4-2-9)19-8(17)10(12,13)14/h5,18H,1-4H2
InChIKeyXBXUJFJJNBXWSI-UHFFFAOYSA-N
MW375.17 g/mol
LogP2.21
Rot. Bonds2

About [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate

[4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140718335) has the molecular formula C10H10BrF3N2O3S and a molecular weight of 375.17 g/mol. Its IUPAC name is [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID140718335
Molecular FormulaC10H10BrF3N2O3S
Molecular Weight375.17 g/mol
Exact Mass373.95
IUPAC Name[4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(O)(c2nc(Br)cs2)CC1)C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O3S/c11-6-5-20-7(15-6)9(18)1-3-16(4-2-9)19-8(17)10(12,13)14/h5,18H,1-4H2
InChIKeyXBXUJFJJNBXWSI-UHFFFAOYSA-N
XLogP2.21
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate (CID 140718335) is [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC(O)(c2nc(Br)cs2)CC1)C(F)(F)F.
What is the InChIKey of [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is XBXUJFJJNBXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O3S/c11-6-5-20-7(15-6)9(18)1-3-16(4-2-9)19-8(17)10(12,13)14/h5,18H,1-4H2.
What are the key properties of [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 375.17 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140718335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).