4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol

C21H26F3N3O2S — CID 163095607

IUPAC4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2nc(C3(O)CCN(Cc4ccccc4C(F)(F)F)CC3)cs2)C1
InChIInChI=1S/C21H26F3N3O2S/c22-21(23,24)17-4-2-1-3-15(17)11-26-9-6-20(29,7-10-26)18-14-30-19(25-18)13-27-8-5-16(28)12-27/h1-4,14,16,28-29H,5-13H2
InChIKeyOUAANEHAYCRHHA-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.21
Rot. Bonds5

About 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol

4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (PubChem CID 163095607) has the molecular formula C21H26F3N3O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
PubChem CID163095607
Molecular FormulaC21H26F3N3O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC Name4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2nc(C3(O)CCN(Cc4ccccc4C(F)(F)F)CC3)cs2)C1
InChIInChI=1S/C21H26F3N3O2S/c22-21(23,24)17-4-2-1-3-15(17)11-26-9-6-20(29,7-10-26)18-14-30-19(25-18)13-27-8-5-16(28)12-27/h1-4,14,16,28-29H,5-13H2
InChIKeyOUAANEHAYCRHHA-UHFFFAOYSA-N
XLogP3.21
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (CID 163095607) is 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is OC1CCN(Cc2nc(C3(O)CCN(Cc4ccccc4C(F)(F)F)CC3)cs2)C1.
What is the InChIKey of 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The InChIKey is OUAANEHAYCRHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2S/c22-21(23,24)17-4-2-1-3-15(17)11-26-9-6-20(29,7-10-26)18-14-30-19(25-18)13-27-8-5-16(28)12-27/h1-4,14,16,28-29H,5-13H2.
What are the key properties of 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol has a molecular weight of 441.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 163095607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).