[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate

C21H33F3N4O3 — CID 90460155

IUPAC[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate
SMILESCN(CCNOC(=O)C(F)(F)F)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C21H33F3N4O3/c1-19(2)13-20(30-14-19)7-5-15(6-8-20)17-16(11-25-28(17)4)12-27(3)10-9-26-31-18(29)21(22,23)24/h11,15,26H,5-10,12-14H2,1-4H3
InChIKeyLVVUPUMNBKSOGF-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.30
Rot. Bonds7

About [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate

[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate (PubChem CID 90460155) has the molecular formula C21H33F3N4O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate
PubChem CID90460155
Molecular FormulaC21H33F3N4O3
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC Name[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate
SMILESCN(CCNOC(=O)C(F)(F)F)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2
InChIInChI=1S/C21H33F3N4O3/c1-19(2)13-20(30-14-19)7-5-15(6-8-20)17-16(11-25-28(17)4)12-27(3)10-9-26-31-18(29)21(22,23)24/h11,15,26H,5-10,12-14H2,1-4H3
InChIKeyLVVUPUMNBKSOGF-UHFFFAOYSA-N
XLogP3.30
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 90461161
N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 118674230
N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 118674240
N'-[[4-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-5-yl]methyl]-N-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 138504166
N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 175809574
tert-butyl N-(2-[[(5-[3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl]-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]ethyl)-N-methylcarbamate
CID 90460207
2-[[3-(3,3-Dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 90460258
2-[[3-(3,3-Dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]propylcarbamic acid
CID 90460260
N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 90460590
N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 90460591
2-[[5-(3,3-Dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 90460925
2-[[3-(3,3-Dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 90460959

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate (CID 90460155) is [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate is CN(CCNOC(=O)C(F)(F)F)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2.
What is the InChIKey of [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate?
The InChIKey is LVVUPUMNBKSOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O3/c1-19(2)13-20(30-14-19)7-5-15(6-8-20)17-16(11-25-28(17)4)12-27(3)10-9-26-31-18(29)21(22,23)24/h11,15,26H,5-10,12-14H2,1-4H3.
What are the key properties of [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate?
[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate has a molecular weight of 446.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl-methylamino]ethylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90460155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).