1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one

C23H42FN3O — CID 176558596

IUPAC1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCC2(CC1)CCN(C1CCN(CC(C)C)CC1F)CC2
InChIInChI=1S/C23H42FN3O/c1-5-19(4)22(28)27-14-9-23(10-15-27)7-12-26(13-8-23)21-6-11-25(16-18(2)3)17-20(21)24/h18-21H,5-17H2,1-4H3
InChIKeyLZINECHYPDURQZ-UHFFFAOYSA-N
MW395.61 g/mol
LogP3.81
Rot. Bonds5

About 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one

1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one (PubChem CID 176558596) has the molecular formula C23H42FN3O and a molecular weight of 395.61 g/mol. Its IUPAC name is 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one
PubChem CID176558596
Molecular FormulaC23H42FN3O
Molecular Weight395.61 g/mol
Exact Mass395.33
IUPAC Name1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCC2(CC1)CCN(C1CCN(CC(C)C)CC1F)CC2
InChIInChI=1S/C23H42FN3O/c1-5-19(4)22(28)27-14-9-23(10-15-27)7-12-26(13-8-23)21-6-11-25(16-18(2)3)17-20(21)24/h18-21H,5-17H2,1-4H3
InChIKeyLZINECHYPDURQZ-UHFFFAOYSA-N
XLogP3.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(Piperidine-1-carbonyl)-[1,4'-bipiperidin]-1'-YL]pentan-1-one
CID 42693384
(1-Tert-butylpiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 118531418
(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
[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-[(4-Fluoro-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 172114702
1-[4-Fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 172114728
1-[4-[1-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone;ethane
CID 176558181
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
Ethane;1-[4-[(9-ethyl-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 176558312
1-[4-[1-(3,3-Difluoro-1-propylpiperidin-4-yl)piperidin-4-yl]piperidin-1-yl]ethanone;ethane
CID 176558387

Frequently Asked Questions

What is the IUPAC name of 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one (CID 176558596) is 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCC2(CC1)CCN(C1CCN(CC(C)C)CC1F)CC2.
What is the InChIKey of 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one?
The InChIKey is LZINECHYPDURQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42FN3O/c1-5-19(4)22(28)27-14-9-23(10-15-27)7-12-26(13-8-23)21-6-11-25(16-18(2)3)17-20(21)24/h18-21H,5-17H2,1-4H3.
What are the key properties of 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one?
1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one has a molecular weight of 395.61 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one is sourced from PubChem (CID 176558596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).