1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one

C21H36F2N2O — CID 176558657

IUPAC1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CC(CN1CCC(CC(C)C)C(F)(F)C1)C2
InChIInChI=1S/C21H36F2N2O/c1-4-19(26)25-9-6-20(7-10-25)12-17(13-20)14-24-8-5-18(11-16(2)3)21(22,23)15-24/h16-18H,4-15H2,1-3H3
InChIKeyLXUVAEFMYXFJEF-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.42
Rot. Bonds5

About 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one

1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one (PubChem CID 176558657) has the molecular formula C21H36F2N2O and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one
PubChem CID176558657
Molecular FormulaC21H36F2N2O
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Name1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CC(CN1CCC(CC(C)C)C(F)(F)C1)C2
InChIInChI=1S/C21H36F2N2O/c1-4-19(26)25-9-6-20(7-10-25)12-17(13-20)14-24-8-5-18(11-16(2)3)21(22,23)15-24/h16-18H,4-15H2,1-3H3
InChIKeyLXUVAEFMYXFJEF-UHFFFAOYSA-N
XLogP4.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-2,9-dimethyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97406882
Cyclobutyl-[9-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-2-yl]methanone
CID 97484542
1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 125182142
1-[(5R)-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;hydrochloride
CID 127021233
N-(3-tert-butyl-1-methylpiperidin-4-yl)-N-(1-ethylpiperidin-4-yl)-2,2,2-trifluoroacetamide
CID 91511901
1-(3-Azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one
CID 118459103
1-(2,2-Difluoro-7-azaspiro[3.5]nonan-7-yl)-2,2-dimethylpropan-1-one
CID 126750168
2,2-Dimethyl-1-[4-(piperidine-1-carbonyl)-4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 126750235
2,2-Dimethyl-1-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propan-1-one
CID 126750251
1-(6,6-Difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2,2-dimethylpropan-1-one
CID 126750380
2,2-Dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 126750478
1-[9-(Trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propan-1-one
CID 126758722

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The IUPAC name of 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one (CID 176558657) is 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one.
What is the SMILES notation for 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The canonical SMILES for 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one is CCC(=O)N1CCC2(CC1)CC(CN1CCC(CC(C)C)C(F)(F)C1)C2.
What is the InChIKey of 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
The InChIKey is LXUVAEFMYXFJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2N2O/c1-4-19(26)25-9-6-20(7-10-25)12-17(13-20)14-24-8-5-18(11-16(2)3)21(22,23)15-24/h16-18H,4-15H2,1-3H3.
What are the key properties of 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one?
1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one has a molecular weight of 370.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,3-difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one is sourced from PubChem (CID 176558657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).