acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine

C28H34F3NO2 — CID 143089642

IUPACacetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESC#C.COc1ccccc1C1(CCN2CCC[C@H](COc3ccc(C(F)(F)F)cc3)C2)CCC1
InChIInChI=1S/C26H32F3NO2.C2H2/c1-31-24-8-3-2-7-23(24)25(13-5-14-25)15-17-30-16-4-6-20(18-30)19-32-22-11-9-21(10-12-22)26(27,28)29;1-2/h2-3,7-12,20H,4-6,13-19H2,1H3;1-2H/t20-;/m0./s1
InChIKeyHWJJCIRGIFNTJE-BDQAORGHSA-N
MW473.58 g/mol
LogP6.57
Rot. Bonds8

About acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine

acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (PubChem CID 143089642) has the molecular formula C28H34F3NO2 and a molecular weight of 473.58 g/mol. Its IUPAC name is acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Nameacetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
PubChem CID143089642
Molecular FormulaC28H34F3NO2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Nameacetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESC#C.COc1ccccc1C1(CCN2CCC[C@H](COc3ccc(C(F)(F)F)cc3)C2)CCC1
InChIInChI=1S/C26H32F3NO2.C2H2/c1-31-24-8-3-2-7-23(24)25(13-5-14-25)15-17-30-16-4-6-20(18-30)19-32-22-11-9-21(10-12-22)26(27,28)29;1-2/h2-3,7-12,20H,4-6,13-19H2,1H3;1-2H/t20-;/m0./s1
InChIKeyHWJJCIRGIFNTJE-BDQAORGHSA-N
XLogP6.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
CID 87965798
1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
CID 89021148
CID 158804757
CID 158804757
2,3-dihydro-1,4-benzodioxine;(3S)-1-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine;trifluoromethylbenzene
CID 142125090
(3S)-3-(phenoxymethyl)-1-[(1-phenylcyclobutyl)methyl]piperidine
CID 129386848
(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
CID 58998520
1-(4-propylphenyl)-4-[[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 143089607
2-chloro-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 162679473
2-(4-chlorophenyl)-2-cyclobutyl-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
CID 87988857
[1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-yl]methanamine
CID 19085480
1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737442
4-[[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methyl]-2-methoxyphenol
CID 95719824

Frequently Asked Questions

What is the IUPAC name of acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The IUPAC name of acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (CID 143089642) is acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The canonical SMILES for acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is C#C.COc1ccccc1C1(CCN2CCC[C@H](COc3ccc(C(F)(F)F)cc3)C2)CCC1.
What is the InChIKey of acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The InChIKey is HWJJCIRGIFNTJE-BDQAORGHSA-N. The full InChI is InChI=1S/C26H32F3NO2.C2H2/c1-31-24-8-3-2-7-23(24)25(13-5-14-25)15-17-30-16-4-6-20(18-30)19-32-22-11-9-21(10-12-22)26(27,28)29;1-2/h2-3,7-12,20H,4-6,13-19H2,1H3;1-2H/t20-;/m0./s1.
What are the key properties of acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine has a molecular weight of 473.58 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3S)-1-[2-[1-(2-methoxyphenyl)cyclobutyl]ethyl]-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 143089642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).