1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride

C21H32Cl2FN3O2 — CID 11705034

IUPAC1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H
InChIKeyBMXXSXQVMCXGJM-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.44
Rot. Bonds7

About 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride

1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride (PubChem CID 11705034) has the molecular formula C21H32Cl2FN3O2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride
PubChem CID11705034
Molecular FormulaC21H32Cl2FN3O2
Molecular Weight448.41 g/mol
Exact Mass447.19
IUPAC Name1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H
InChIKeyBMXXSXQVMCXGJM-UHFFFAOYSA-N
XLogP3.44
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pipamperone
CID 4830
Propyperone
CID 19607
Butyrophenone, 4'-fluoro-4-(4-methyl-1-piperazinyl)-, dihydrochloride
CID 57456
1-Cyclohexyl-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-1,3,8-triaza-spiro[4.5]decan-4-one
CID 44365308
4-Amino-1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-piperidine-4-carboxylic acid amide
CID 10494936
Kml-010
CID 10404584
8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-1,3-dimethyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 10783864
1-(4-Fluorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 18456190
1-(Phenylcarbonyl)-4-piperidylpiperidine-4-carboxamide
CID 709561
(1,4'-Bipiperidine)-4'-carboxamide, 1'-(4-(4-fluorophenyl)-4-oxobutyl)-, monohydrochloride
CID 3046521
Pipamperone metabolite M-IV
CID 169501843
Pipamperone metabolite M-VIII
CID 169501973

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride?
The IUPAC name of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride (CID 11705034) is 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride is Cl.Cl.NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride?
The InChIKey is BMXXSXQVMCXGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H.
What are the key properties of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride?
1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride has a molecular weight of 448.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 11705034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).