[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium

C29H40FN2O3+ — CID 25103617

IUPAC[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
SMILESCOc1ccc(C(O)(C(=O)N2CCC([N+](C)(C)CCc3ccccc3)CC2)C2CCCC2)cc1F
InChIInChI=1S/C29H40FN2O3/c1-32(2,20-17-22-9-5-4-6-10-22)25-15-18-31(19-16-25)28(33)29(34,23-11-7-8-12-23)24-13-14-27(35-3)26(30)21-24/h4-6,9-10,13-14,21,23,25,34H,7-8,11-12,15-20H2,1-3H3/q+1
InChIKeyLXIKNWJSXWHEKH-UHFFFAOYSA-N
MW483.65 g/mol
LogP4.52
Rot. Bonds8

About [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium

[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium (PubChem CID 25103617) has the molecular formula C29H40FN2O3+ and a molecular weight of 483.65 g/mol. Its IUPAC name is [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
PubChem CID25103617
Molecular FormulaC29H40FN2O3+
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
SMILESCOc1ccc(C(O)(C(=O)N2CCC([N+](C)(C)CCc3ccccc3)CC2)C2CCCC2)cc1F
InChIInChI=1S/C29H40FN2O3/c1-32(2,20-17-22-9-5-4-6-10-22)25-15-18-31(19-16-25)28(33)29(34,23-11-7-8-12-23)24-13-14-27(35-3)26(30)21-24/h4-6,9-10,13-14,21,23,25,34H,7-8,11-12,15-20H2,1-3H3/q+1
InChIKeyLXIKNWJSXWHEKH-UHFFFAOYSA-N
XLogP4.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.52
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-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
2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 134554332
benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104642
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide
CID 67243226
2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 60998426
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide
CID 25221075
methyl 2-(cyclopentylamino)-2-(3-fluoro-4-methoxyphenyl)propanoate
CID 60998641
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 67243344
2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 43754500
(2-methoxyphenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 24720426
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723

Frequently Asked Questions

What is the IUPAC name of [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
The IUPAC name of [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium (CID 25103617) is [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium.
What is the SMILES notation for [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
The canonical SMILES for [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium is COc1ccc(C(O)(C(=O)N2CCC([N+](C)(C)CCc3ccccc3)CC2)C2CCCC2)cc1F.
What is the InChIKey of [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
The InChIKey is LXIKNWJSXWHEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN2O3/c1-32(2,20-17-22-9-5-4-6-10-22)25-15-18-31(19-16-25)28(33)29(34,23-11-7-8-12-23)24-13-14-27(35-3)26(30)21-24/h4-6,9-10,13-14,21,23,25,34H,7-8,11-12,15-20H2,1-3H3/q+1.
What are the key properties of [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium has a molecular weight of 483.65 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium is sourced from PubChem (CID 25103617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).