acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene

C26H36F3NO2 — CID 143215770

IUPACacetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
SMILESC=C(C)C#CC(C1CCCCC1)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C17H27N.C7H5F3.C2H4O2/c1-15(2)11-12-17(16-9-5-3-6-10-16)18-13-7-4-8-14-18;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h16-17H,1,3-10,13-14H2,2H3;1-5H;1H3,(H,3,4)
InChIKeyQYUMCKNVNKNZKX-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.80
Rot. Bonds2

About acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene

acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene (PubChem CID 143215770) has the molecular formula C26H36F3NO2 and a molecular weight of 451.57 g/mol. Its IUPAC name is acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene.

Molecular Properties

Compound Nameacetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
PubChem CID143215770
Molecular FormulaC26H36F3NO2
Molecular Weight451.57 g/mol
Exact Mass451.27
IUPAC Nameacetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
SMILESC=C(C)C#CC(C1CCCCC1)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1
InChIInChI=1S/C17H27N.C7H5F3.C2H4O2/c1-15(2)11-12-17(16-9-5-3-6-10-16)18-13-7-4-8-14-18;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h16-17H,1,3-10,13-14H2,2H3;1-5H;1H3,(H,3,4)
InChIKeyQYUMCKNVNKNZKX-UHFFFAOYSA-N
XLogP6.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-Diphenylethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22182392
2-[2-Methyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641653
2-[2-Methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641654
(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid
CID 68754709
2-[2-Methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 68770039
1-(2-Phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 71278451
2-(3,3-Difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid
CID 77567570
3-Phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
CID 87767809
(2S)-4-methyl-2-[3-[(2R,6S)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pentanoic acid
CID 88242240
1-(3-Phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
CID 142663027
Acetic acid;1-methyl-4-(trifluoromethyl)benzene;1-[4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine
CID 143215678
Acetic acid;1-[4-methyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]piperidine;trifluoromethylbenzene
CID 143215699

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene?
The IUPAC name of acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene (CID 143215770) is acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene.
What is the SMILES notation for acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene?
The canonical SMILES for acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene is C=C(C)C#CC(C1CCCCC1)N1CCCCC1.CC(=O)O.FC(F)(F)c1ccccc1.
What is the InChIKey of acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene?
The InChIKey is QYUMCKNVNKNZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N.C7H5F3.C2H4O2/c1-15(2)11-12-17(16-9-5-3-6-10-16)18-13-7-4-8-14-18;8-7(9,10)6-4-2-1-3-5-6;1-2(3)4/h16-17H,1,3-10,13-14H2,2H3;1-5H;1H3,(H,3,4).
What are the key properties of acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene?
acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene has a molecular weight of 451.57 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene is sourced from PubChem (CID 143215770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).