1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one

C22H42FN5O — CID 123656788

IUPAC1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one
SMILESCCCCCCN1CC(N)C(N2CCC(CN3CCN(C)CC3=O)CC2)C(F)C1
InChIInChI=1S/C22H42FN5O/c1-3-4-5-6-9-26-15-19(23)22(20(24)16-26)27-10-7-18(8-11-27)14-28-13-12-25(2)17-21(28)29/h18-20,22H,3-17,24H2,1-2H3
InChIKeyNJFOKVLIBVCDOL-UHFFFAOYSA-N
MW411.61 g/mol
LogP1.40
Rot. Bonds8

About 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one

1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one (PubChem CID 123656788) has the molecular formula C22H42FN5O and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one
PubChem CID123656788
Molecular FormulaC22H42FN5O
Molecular Weight411.61 g/mol
Exact Mass411.34
IUPAC Name1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one
SMILESCCCCCCN1CC(N)C(N2CCC(CN3CCN(C)CC3=O)CC2)C(F)C1
InChIInChI=1S/C22H42FN5O/c1-3-4-5-6-9-26-15-19(23)22(20(24)16-26)27-10-7-18(8-11-27)14-28-13-12-25(2)17-21(28)29/h18-20,22H,3-17,24H2,1-2H3
InChIKeyNJFOKVLIBVCDOL-UHFFFAOYSA-N
XLogP1.40
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one?
The IUPAC name of 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one (CID 123656788) is 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one?
The canonical SMILES for 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one is CCCCCCN1CC(N)C(N2CCC(CN3CCN(C)CC3=O)CC2)C(F)C1.
What is the InChIKey of 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one?
The InChIKey is NJFOKVLIBVCDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42FN5O/c1-3-4-5-6-9-26-15-19(23)22(20(24)16-26)27-10-7-18(8-11-27)14-28-13-12-25(2)17-21(28)29/h18-20,22H,3-17,24H2,1-2H3.
What are the key properties of 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one?
1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one has a molecular weight of 411.61 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one is sourced from PubChem (CID 123656788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).