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

C21H31ClFN3O2 — CID 3046521

IUPAC1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride
SMILESCl.NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O2.ClH/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);1H
InChIKeyUBQRWZFMJULMLP-UHFFFAOYSA-N
MW411.95 g/mol
LogP3.02
Rot. Bonds7

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

1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride (PubChem CID 3046521) has the molecular formula C21H31ClFN3O2 and a molecular weight of 411.95 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride
PubChem CID3046521
Molecular FormulaC21H31ClFN3O2
Molecular Weight411.95 g/mol
Exact Mass411.21
IUPAC Name1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride
SMILESCl.NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O2.ClH/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);1H
InChIKeyUBQRWZFMJULMLP-UHFFFAOYSA-N
XLogP3.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride (CID 3046521) is 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride is 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;hydrochloride?
The InChIKey is UBQRWZFMJULMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2.ClH/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);1H.
What are the key properties of 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride?
1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 3.02, 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;hydrochloride is sourced from PubChem (CID 3046521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).