1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one

C23H41F2N3O — CID 176558395

IUPAC1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
SMILESCC(C)CN1CCC(CN2CCC3(CC2)CCN(C(=O)C(C)C)CC3)C(F)(F)C1
InChIInChI=1S/C23H41F2N3O/c1-18(2)15-27-10-5-20(23(24,25)17-27)16-26-11-6-22(7-12-26)8-13-28(14-9-22)21(29)19(3)4/h18-20H,5-17H2,1-4H3
InChIKeyJXQOKVUSPYQIIP-UHFFFAOYSA-N
MW413.60 g/mol
LogP3.96
Rot. Bonds5

About 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one

1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one (PubChem CID 176558395) has the molecular formula C23H41F2N3O and a molecular weight of 413.60 g/mol. Its IUPAC name is 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
PubChem CID176558395
Molecular FormulaC23H41F2N3O
Molecular Weight413.60 g/mol
Exact Mass413.32
IUPAC Name1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
SMILESCC(C)CN1CCC(CN2CCC3(CC2)CCN(C(=O)C(C)C)CC3)C(F)(F)C1
InChIInChI=1S/C23H41F2N3O/c1-18(2)15-27-10-5-20(23(24,25)17-27)16-26-11-6-22(7-12-26)8-13-28(14-9-22)21(29)19(3)4/h18-20H,5-17H2,1-4H3
InChIKeyJXQOKVUSPYQIIP-UHFFFAOYSA-N
XLogP3.96
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2,2-Dimethyl-1-[4-(piperidine-1-carbonyl)-4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 126750235
[4-(dimethylamino)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;N,1-dimethyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine;ethane
CID 144962761
1-[4-(1,1-Difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane
CID 161081266
1-[1-(3,3-Difluoro-1-methylpiperidine-4-carbonyl)-4-methylpiperidin-4-yl]ethanone;ethane
CID 168882066
3-[1-(2,2-Dimethylpropanoyl)piperidin-4-yl]-2,2-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 169874807
N-[2,2-difluoro-2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylpropanamide
CID 170184807
Ethane;1-[2-(4-ethyl-3,3-difluoropiperidin-1-yl)-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one
CID 176558164
1-[3-[(5,5-Difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane
CID 176558168
1-[4-[1-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone;ethane
CID 176558181
1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 176558264
1-[4-(5,5-Difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)piperidin-1-yl]propan-1-one
CID 176558295
1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
CID 176558306

Frequently Asked Questions

What is the IUPAC name of 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one (CID 176558395) is 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one is CC(C)CN1CCC(CN2CCC3(CC2)CCN(C(=O)C(C)C)CC3)C(F)(F)C1.
What is the InChIKey of 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The InChIKey is JXQOKVUSPYQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F2N3O/c1-18(2)15-27-10-5-20(23(24,25)17-27)16-26-11-6-22(7-12-26)8-13-28(14-9-22)21(29)19(3)4/h18-20H,5-17H2,1-4H3.
What are the key properties of 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one has a molecular weight of 413.60 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176558395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).