[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone

C22H21ClF3NO4 — CID 164533293

IUPAC[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCC(Oc2ccc(C(F)(F)F)cc2)C(Cl)C1
InChIInChI=1S/C22H21ClF3NO4/c23-18-11-27(20(28)14-1-3-15(4-2-14)21(29)12-30-13-21)10-9-19(18)31-17-7-5-16(6-8-17)22(24,25)26/h1-8,18-19,29H,9-13H2
InChIKeyHEHUSTZQSHWMIW-UHFFFAOYSA-N
MW455.86 g/mol
LogP3.82
Rot. Bonds4

About [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone

[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone (PubChem CID 164533293) has the molecular formula C22H21ClF3NO4 and a molecular weight of 455.86 g/mol. Its IUPAC name is [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
PubChem CID164533293
Molecular FormulaC22H21ClF3NO4
Molecular Weight455.86 g/mol
Exact Mass455.11
IUPAC Name[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCC(Oc2ccc(C(F)(F)F)cc2)C(Cl)C1
InChIInChI=1S/C22H21ClF3NO4/c23-18-11-27(20(28)14-1-3-15(4-2-14)21(29)12-30-13-21)10-9-19(18)31-17-7-5-16(6-8-17)22(24,25)26/h1-8,18-19,29H,9-13H2
InChIKeyHEHUSTZQSHWMIW-UHFFFAOYSA-N
XLogP3.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-hydroxyoxetan-3-yl)phenyl]-[3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533378
[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533266
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533483
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 164533430
[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
CID 156537893
[4-(3-hydroxyoxetan-3-yl)-3,5-dimethylphenyl]-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533320
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 167117214
4-(3-hydroxyoxetan-3-yl)-N-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]benzamide
CID 164533270
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]oxy]piperidin-1-yl]methanone
CID 164533331
[4-(3-hydroxyoxetan-3-yl)-3-(2-methoxyethoxy)phenyl]-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533322
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
[4-(3-methoxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 156536891

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
The IUPAC name of [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone (CID 164533293) is [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone.
What is the SMILES notation for [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
The canonical SMILES for [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone is O=C(c1ccc(C2(O)COC2)cc1)N1CCC(Oc2ccc(C(F)(F)F)cc2)C(Cl)C1.
What is the InChIKey of [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
The InChIKey is HEHUSTZQSHWMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO4/c23-18-11-27(20(28)14-1-3-15(4-2-14)21(29)12-30-13-21)10-9-19(18)31-17-7-5-16(6-8-17)22(24,25)26/h1-8,18-19,29H,9-13H2.
What are the key properties of [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone has a molecular weight of 455.86 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone is sourced from PubChem (CID 164533293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).