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

C22H40F2N4O — CID 176558568

IUPAC1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CC2CCN(C3CCN(CC(C)C)CC3(F)F)CC2)CC1
InChIInChI=1S/C22H40F2N4O/c1-4-21(29)28-13-11-25(12-14-28)16-19-5-9-27(10-6-19)20-7-8-26(15-18(2)3)17-22(20,23)24/h18-20H,4-17H2,1-3H3
InChIKeyGNBHSVZLLSNDMN-UHFFFAOYSA-N
MW414.59 g/mol
LogP2.62
Rot. Bonds6

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

1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 176558568) has the molecular formula C22H40F2N4O and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID176558568
Molecular FormulaC22H40F2N4O
Molecular Weight414.59 g/mol
Exact Mass414.32
IUPAC Name1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CC2CCN(C3CCN(CC(C)C)CC3(F)F)CC2)CC1
InChIInChI=1S/C22H40F2N4O/c1-4-21(29)28-13-11-25(12-14-28)16-19-5-9-27(10-6-19)20-7-8-26(15-18(2)3)17-22(20,23)24/h18-20H,4-17H2,1-3H3
InChIKeyGNBHSVZLLSNDMN-UHFFFAOYSA-N
XLogP2.62
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(1-Tert-butylpiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 118531418
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
(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
Ethane;2-methyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 145287073
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]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one (CID 176558568) is 1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(CC2CCN(C3CCN(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]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is GNBHSVZLLSNDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F2N4O/c1-4-21(29)28-13-11-25(12-14-28)16-19-5-9-27(10-6-19)20-7-8-26(15-18(2)3)17-22(20,23)24/h18-20H,4-17H2,1-3H3.
What are the key properties of 1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one?
1-[4-[[1-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 414.59 g/mol, XLogP of 2.62, 6 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]piperidin-4-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 176558568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).