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

C21H35F3N4O3 — CID 118674240

IUPACN'-[[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
SMILESCN(CCN)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N4O.C2HF3O2/c1-18(2)13-19(24-14-18)7-5-15(6-8-19)17-16(11-21-23(17)4)12-22(3)10-9-20;3-2(4,5)1(6)7/h11,15H,5-10,12-14,20H2,1-4H3;(H,6,7)
InChIKeyGIVKUDWDTOSARO-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.29
Rot. Bonds5

About 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

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 (PubChem CID 118674240) has the molecular formula C21H35F3N4O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[[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
PubChem CID118674240
Molecular FormulaC21H35F3N4O3
Molecular Weight448.53 g/mol
Exact Mass448.27
IUPAC NameN'-[[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
SMILESCN(CCN)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N4O.C2HF3O2/c1-18(2)13-19(24-14-18)7-5-15(6-8-19)17-16(11-21-23(17)4)12-22(3)10-9-20;3-2(4,5)1(6)7/h11,15H,5-10,12-14,20H2,1-4H3;(H,6,7)
InChIKeyGIVKUDWDTOSARO-UHFFFAOYSA-N
XLogP3.29
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[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
[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
CID 90460682
3-[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]-1-N-methylbutane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 90460709
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,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
CID 118963099
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GIVKUDWDTOSARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.C2HF3O2/c1-18(2)13-19(24-14-18)7-5-15(6-8-19)17-16(11-21-23(17)4)12-22(3)10-9-20;3-2(4,5)1(6)7/h11,15H,5-10,12-14,20H2,1-4H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 448.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118674240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).