1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone

C21H38F2N4O — CID 176558182

IUPAC1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCN(CC3CCN(CC(C)C)CC3(F)F)CC2)CC1
InChIInChI=1S/C21H38F2N4O/c1-17(2)14-25-7-4-19(21(22,23)16-25)15-24-8-5-20(6-9-24)27-12-10-26(11-13-27)18(3)28/h17,19-20H,4-16H2,1-3H3
InChIKeyHXSLNUMFXRIBFB-UHFFFAOYSA-N
MW400.56 g/mol
LogP2.23
Rot. Bonds5

About 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone

1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 176558182) has the molecular formula C21H38F2N4O and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone
PubChem CID176558182
Molecular FormulaC21H38F2N4O
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Name1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCN(CC3CCN(CC(C)C)CC3(F)F)CC2)CC1
InChIInChI=1S/C21H38F2N4O/c1-17(2)14-25-7-4-19(21(22,23)16-25)15-24-8-5-20(6-9-24)27-12-10-26(11-13-27)18(3)28/h17,19-20H,4-16H2,1-3H3
InChIKeyHXSLNUMFXRIBFB-UHFFFAOYSA-N
XLogP2.23
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(4-Ethylpiperidin-1-yl)piperidin-1-yl]-2,2-difluoropropan-1-one
CID 117617389
1-[4-(4-Ethylpiperidin-1-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 117617721
4-[[1-(3-Amino-1,2-diethyl-5-fluoropiperidin-4-yl)piperidin-4-yl]methyl]-1-methylpiperazin-2-one
CID 123170390
1-[[1-(3-Amino-5-fluoro-1-hexylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one
CID 123656788
(1-Tert-butylpiperidin-4-yl)-[4-[2-[(1-tert-butylpiperidin-4-yl)-(2,2,2-trifluoroethyl)amino]ethyl-methylamino]piperidin-1-yl]methanone
CID 129149462
1-[[1-(3-Amino-5-fluoro-1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-4-methylpiperazin-2-one
CID 130280123
1-[4-[4-(4-Tert-butylpiperazin-1-yl)-2-methylbutan-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 135299487
(3S)-1-[(2S)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
CID 138685871
(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
CID 138685873
[4-(dimethylamino)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;N,1-dimethyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine;ethane
CID 144962761
2,2-Difluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;3,3-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one
CID 159299521
1-[4-[(1-Butan-2-yl-4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 166113225

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone (CID 176558182) is 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CCN(CC3CCN(CC(C)C)CC3(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is HXSLNUMFXRIBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F2N4O/c1-17(2)14-25-7-4-19(21(22,23)16-25)15-24-8-5-20(6-9-24)27-12-10-26(11-13-27)18(3)28/h17,19-20H,4-16H2,1-3H3.
What are the key properties of 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 400.56 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176558182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).