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

C23H41F2N3O — CID 176558620

IUPAC1-[9-[3,3-difluoro-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)CC1(F)F)CC2
InChIInChI=1S/C23H41F2N3O/c1-5-19(4)21(29)28-14-9-22(10-15-28)7-12-27(13-8-22)20-6-11-26(16-18(2)3)17-23(20,24)25/h18-20H,5-17H2,1-4H3
InChIKeyUSOJCVLJCXPEMZ-UHFFFAOYSA-N
MW413.60 g/mol
LogP4.10
Rot. Bonds5

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

1-[9-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one (PubChem CID 176558620) 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]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[9-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one
PubChem CID176558620
Molecular FormulaC23H41F2N3O
Molecular Weight413.60 g/mol
Exact Mass413.32
IUPAC Name1-[9-[3,3-difluoro-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)CC1(F)F)CC2
InChIInChI=1S/C23H41F2N3O/c1-5-19(4)21(29)28-14-9-22(10-15-28)7-12-27(13-8-22)20-6-11-26(16-18(2)3)17-23(20,24)25/h18-20H,5-17H2,1-4H3
InChIKeyUSOJCVLJCXPEMZ-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
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
N-(3-tert-butyl-1-methylpiperidin-4-yl)-N-(1-ethylpiperidin-4-yl)-2,2,2-trifluoroacetamide
CID 91511901
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-Methylpiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 118534927
2,2-Dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 126750478
(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
Ethane;2-methyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 145287073
(1-Iodopiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 155472459
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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[9-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one (CID 176558620) is 1-[9-[3,3-difluoro-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-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[9-[3,3-difluoro-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)CC1(F)F)CC2.
What is the InChIKey of 1-[9-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one?
The InChIKey is USOJCVLJCXPEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F2N3O/c1-5-19(4)21(29)28-14-9-22(10-15-28)7-12-27(13-8-22)20-6-11-26(16-18(2)3)17-23(20,24)25/h18-20H,5-17H2,1-4H3.
What are the key properties of 1-[9-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one?
1-[9-[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one has a molecular weight of 413.60 g/mol, XLogP of 4.10, 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]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylbutan-1-one is sourced from PubChem (CID 176558620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).