[1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium

C26H36FN2O2S+ — CID 66555523

IUPAC[1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc(F)cc1)C1CCN(C(=O)C(O)(c2cccs2)C2CCCC2)CC1
InChIInChI=1S/C26H36FN2O2S/c1-29(2,18-15-20-9-11-22(27)12-10-20)23-13-16-28(17-14-23)25(30)26(31,21-6-3-4-7-21)24-8-5-19-32-24/h5,8-12,19,21,23,31H,3-4,6-7,13-18H2,1-2H3/q+1
InChIKeyIALNOQZAFOFVME-UHFFFAOYSA-N
MW459.65 g/mol
LogP4.58
Rot. Bonds7

About [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium

[1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium (PubChem CID 66555523) has the molecular formula C26H36FN2O2S+ and a molecular weight of 459.65 g/mol. Its IUPAC name is [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium
PubChem CID66555523
Molecular FormulaC26H36FN2O2S+
Molecular Weight459.65 g/mol
Exact Mass459.25
IUPAC Name[1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc(F)cc1)C1CCN(C(=O)C(O)(c2cccs2)C2CCCC2)CC1
InChIInChI=1S/C26H36FN2O2S/c1-29(2,18-15-20-9-11-22(27)12-10-20)23-13-16-28(17-14-23)25(30)26(31,21-6-3-4-7-21)24-8-5-19-32-24/h5,8-12,19,21,23,31H,3-4,6-7,13-18H2,1-2H3/q+1
InChIKeyIALNOQZAFOFVME-UHFFFAOYSA-N
XLogP4.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.65
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-dimethylazanium
CID 154485260
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-fluorophenoxy)ethyl]-dimethylazanium
CID 154485269
[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 69228611
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium
CID 154074531
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium
CID 157382016
[2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium
CID 154485266
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium
CID 154105590
2-(4-fluorophenyl)-N-(2-thiophen-2-ylpropan-2-yl)acetamide
CID 110870545
prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 19817183
1-[4-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 111467106
2-(4-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110289457
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(4-fluorophenyl)propanamide
CID 110819897

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium?
The IUPAC name of [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium (CID 66555523) is [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium?
The canonical SMILES for [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium is C[N+](C)(CCc1ccc(F)cc1)C1CCN(C(=O)C(O)(c2cccs2)C2CCCC2)CC1.
What is the InChIKey of [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium?
The InChIKey is IALNOQZAFOFVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN2O2S/c1-29(2,18-15-20-9-11-22(27)12-10-20)23-13-16-28(17-14-23)25(30)26(31,21-6-3-4-7-21)24-8-5-19-32-24/h5,8-12,19,21,23,31H,3-4,6-7,13-18H2,1-2H3/q+1.
What are the key properties of [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium?
[1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium has a molecular weight of 459.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 66555523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).