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

C21H26F3N3O2S — CID 100643466

IUPAC4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESO[C@@H]1CCN(Cc2nc(C3(O)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cs2)C1
InChIInChI=1S/C21H26F3N3O2S/c22-21(23,24)16-3-1-15(2-4-16)11-26-9-6-20(29,7-10-26)18-14-30-19(25-18)13-27-8-5-17(28)12-27/h1-4,14,17,28-29H,5-13H2/t17-/m1/s1
InChIKeyPIAMOKBTTBOYCM-QGZVFWFLSA-N
MW441.52 g/mol
LogP3.21
Rot. Bonds5

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

4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (PubChem CID 100643466) has the molecular formula C21H26F3N3O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
PubChem CID100643466
Molecular FormulaC21H26F3N3O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC Name4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESO[C@@H]1CCN(Cc2nc(C3(O)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cs2)C1
InChIInChI=1S/C21H26F3N3O2S/c22-21(23,24)16-3-1-15(2-4-16)11-26-9-6-20(29,7-10-26)18-14-30-19(25-18)13-27-8-5-17(28)12-27/h1-4,14,17,28-29H,5-13H2/t17-/m1/s1
InChIKeyPIAMOKBTTBOYCM-QGZVFWFLSA-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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Related Compounds

4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 163095607
1-(4,4-difluorocyclohexyl)-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
CID 100626012
1-[(4-methoxyphenyl)methyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-4-ol
CID 100645781
4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol
CID 100646656
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-3-ol
CID 61435144
1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-ol
CID 46739874
1-[[4-[[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrrolidin-3-ol
CID 167873314
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
[(4aS,8aS)-4a-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 133134930

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (CID 100643466) is 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is O[C@@H]1CCN(Cc2nc(C3(O)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cs2)C1.
What is the InChIKey of 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The InChIKey is PIAMOKBTTBOYCM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26F3N3O2S/c22-21(23,24)16-3-1-15(2-4-16)11-26-9-6-20(29,7-10-26)18-14-30-19(25-18)13-27-8-5-17(28)12-27/h1-4,14,17,28-29H,5-13H2/t17-/m1/s1.
What are the key properties of 4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(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-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 100643466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).