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

C23H41F2N3O — CID 176558404

IUPAC1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)CCN([C@@H]1CCN([C@@H](C)C(C)C)CC1(F)F)CC2
InChIInChI=1S/C23H41F2N3O/c1-17(2)19(5)28-11-6-20(23(24,25)16-28)26-12-7-22(8-13-26)9-14-27(15-10-22)21(29)18(3)4/h17-20H,6-16H2,1-5H3/t19-,20+/m0/s1
InChIKeyDETWBAXYKXZWPT-VQTJNVASSA-N
MW413.60 g/mol
LogP4.10
Rot. Bonds4

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

1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one (PubChem CID 176558404) has the molecular formula C23H41F2N3O and a molecular weight of 413.60 g/mol. Its IUPAC name is 1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
PubChem CID176558404
Molecular FormulaC23H41F2N3O
Molecular Weight413.60 g/mol
Exact Mass413.32
IUPAC Name1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)CCN([C@@H]1CCN([C@@H](C)C(C)C)CC1(F)F)CC2
InChIInChI=1S/C23H41F2N3O/c1-17(2)19(5)28-11-6-20(23(24,25)16-28)26-12-7-22(8-13-26)9-14-27(15-10-22)21(29)18(3)4/h17-20H,6-16H2,1-5H3/t19-,20+/m0/s1
InChIKeyDETWBAXYKXZWPT-VQTJNVASSA-N
XLogP4.10
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

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

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Related Compounds

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
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-(1,1-Difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane
CID 161081266
Ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one
CID 176558123

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one (CID 176558404) is 1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2(CC1)CCN([C@@H]1CCN([C@@H](C)C(C)C)CC1(F)F)CC2.
What is the InChIKey of 1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The InChIKey is DETWBAXYKXZWPT-VQTJNVASSA-N. The full InChI is InChI=1S/C23H41F2N3O/c1-17(2)19(5)28-11-6-20(23(24,25)16-28)26-12-7-22(8-13-26)9-14-27(15-10-22)21(29)18(3)4/h17-20H,6-16H2,1-5H3/t19-,20+/m0/s1.
What are the key properties of 1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one has a molecular weight of 413.60 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(4R)-3,3-difluoro-1-[(2S)-3-methylbutan-2-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176558404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).