3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol

C21H22F3NO3S — CID 167117230

IUPAC3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol
SMILESOC1(c2ccc(SN3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)cc2)COC1
InChIInChI=1S/C21H22F3NO3S/c22-21(23,24)16-1-5-17(6-2-16)28-18-9-11-25(12-10-18)29-19-7-3-15(4-8-19)20(26)13-27-14-20/h1-8,18,26H,9-14H2
InChIKeyHFXKPPNDOCKQDI-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.47
Rot. Bonds5

About 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol

3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol (PubChem CID 167117230) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol
PubChem CID167117230
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol
SMILESOC1(c2ccc(SN3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)cc2)COC1
InChIInChI=1S/C21H22F3NO3S/c22-21(23,24)16-1-5-17(6-2-16)28-18-9-11-25(12-10-18)29-19-7-3-15(4-8-19)20(26)13-27-14-20/h1-8,18,26H,9-14H2
InChIKeyHFXKPPNDOCKQDI-UHFFFAOYSA-N
XLogP4.47
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-hydroxyoxetan-3-yl)-N-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]benzamide
CID 164533270
[4-(3-hydroxyoxetan-3-yl)phenyl]-[3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533378
N-[3-(3-hydroxyoxetan-3-yl)phenyl]-4-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 164533355
[4-(3-hydroxyoxetan-3-yl)-3,5-dimethylphenyl]-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533320
[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533293
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 167117214
[4-(3-hydroxyoxetan-3-yl)-3-(2-methoxyethoxy)phenyl]-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533322
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]oxy]piperidin-1-yl]methanone
CID 164533331
N-hydroxy-2-(methylamino)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028071
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533483
[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533266
4-(4-bromophenoxy)-1-phenylsulfanylpiperidine
CID 12645570

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol?
The IUPAC name of 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol (CID 167117230) is 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol.
What is the SMILES notation for 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol?
The canonical SMILES for 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol is OC1(c2ccc(SN3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)cc2)COC1.
What is the InChIKey of 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol?
The InChIKey is HFXKPPNDOCKQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c22-21(23,24)16-1-5-17(6-2-16)28-18-9-11-25(12-10-18)29-19-7-3-15(4-8-19)20(26)13-27-14-20/h1-8,18,26H,9-14H2.
What are the key properties of 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol?
3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol has a molecular weight of 425.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol is sourced from PubChem (CID 167117230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).