1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine

C27H32F3NO2S — CID 156800894

IUPAC1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESC=C(c1ccc(C2(OCCSCC)COC2)cc1)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3NO2S/c1-3-34-17-16-33-26(18-32-19-26)24-8-4-21(5-9-24)20(2)31-14-12-23(13-15-31)22-6-10-25(11-7-22)27(28,29)30/h4-11,23H,2-3,12-19H2,1H3
InChIKeyAMOMAVPBWBUVFD-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.55
Rot. Bonds9

About 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine

1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 156800894) has the molecular formula C27H32F3NO2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID156800894
Molecular FormulaC27H32F3NO2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESC=C(c1ccc(C2(OCCSCC)COC2)cc1)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3NO2S/c1-3-34-17-16-33-26(18-32-19-26)24-8-4-21(5-9-24)20(2)31-14-12-23(13-15-31)22-6-10-25(11-7-22)27(28,29)30/h4-11,23H,2-3,12-19H2,1H3
InChIKeyAMOMAVPBWBUVFD-UHFFFAOYSA-N
XLogP6.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methoxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 156536891
1-[1-(4-methylphenyl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 156560783
4-[4-(difluoromethyl)phenyl]-1-[1-[4-(3-methoxyoxetan-3-yl)phenyl]ethenyl]piperidine
CID 156560675
1-[1-[4-(3-methoxyoxetan-3-yl)phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
CID 156800921
[4-(3-ethoxyoxetan-3-yl)phenyl]-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 156537882
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
CID 120551044
3-[4-[5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboximidoyl]phenyl]oxetan-3-ol
CID 156560938
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone
CID 156537012
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120874023
[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533266
1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 126749255
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine (CID 156800894) is 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine is C=C(c1ccc(C2(OCCSCC)COC2)cc1)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is AMOMAVPBWBUVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO2S/c1-3-34-17-16-33-26(18-32-19-26)24-8-4-21(5-9-24)20(2)31-14-12-23(13-15-31)22-6-10-25(11-7-22)27(28,29)30/h4-11,23H,2-3,12-19H2,1H3.
What are the key properties of 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 491.62 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[3-(2-ethylsulfanylethoxy)oxetan-3-yl]phenyl]ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 156800894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).