[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride

C32H44Cl2FNO3 — CID 171380006

IUPAC[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride
SMILESCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C32H43ClFNO3.ClH/c1-2-3-4-5-6-7-8-9-12-31(37)38-32(27-15-17-28(33)18-16-27)21-24-35(25-22-32)23-10-11-30(36)26-13-19-29(34)20-14-26;/h13-20H,2-12,21-25H2,1H3;1H
InChIKeyHBDKCZSHERJIAC-UHFFFAOYSA-N
MW580.61 g/mol
LogP8.93
Rot. Bonds16

About [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride

[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride (PubChem CID 171380006) has the molecular formula C32H44Cl2FNO3 and a molecular weight of 580.61 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride
PubChem CID171380006
Molecular FormulaC32H44Cl2FNO3
Molecular Weight580.61 g/mol
Exact Mass579.27
IUPAC Name[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride
SMILESCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C32H43ClFNO3.ClH/c1-2-3-4-5-6-7-8-9-12-31(37)38-32(27-15-17-28(33)18-16-27)21-24-35(25-22-32)23-10-11-30(36)26-13-19-29(34)20-14-26;/h13-20H,2-12,21-25H2,1H3;1H
InChIKeyHBDKCZSHERJIAC-UHFFFAOYSA-N
XLogP8.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 58.93
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-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
CID 118709162
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
CID 118709159
[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
CID 71317191
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] 3-[1-[10-[4-[3-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy-3-oxopropyl]triazol-1-yl]decyl]triazol-4-yl]propanoate
CID 118709177
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate
CID 132530361
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11200115
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-(4-chlorophenyl)octadecan-1-one
CID 3660100

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride?
The IUPAC name of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride (CID 171380006) is [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride.
What is the SMILES notation for [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride?
The canonical SMILES for [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride is CCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride?
The InChIKey is HBDKCZSHERJIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClFNO3.ClH/c1-2-3-4-5-6-7-8-9-12-31(37)38-32(27-15-17-28(33)18-16-27)21-24-35(25-22-32)23-10-11-30(36)26-13-19-29(34)20-14-26;/h13-20H,2-12,21-25H2,1H3;1H.
What are the key properties of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride?
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride has a molecular weight of 580.61 g/mol, XLogP of 8.93, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride is sourced from PubChem (CID 171380006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).