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

C22H37F3N4O3 — CID 175809574

IUPACN'-[[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
SMILESCNCCN(C)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H36N4O.C2HF3O2/c1-19(2)14-20(25-15-19)8-6-16(7-9-20)18-17(12-22-24(18)5)13-23(4)11-10-21-3;3-2(4,5)1(6)7/h12,16,21H,6-11,13-15H2,1-5H3;(H,6,7)
InChIKeyJISKAPUTLNCQON-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.55
Rot. Bonds6

About 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

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 (PubChem CID 175809574) has the molecular formula C22H37F3N4O3 and a molecular weight of 462.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[[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
PubChem CID175809574
Molecular FormulaC22H37F3N4O3
Molecular Weight462.56 g/mol
Exact Mass462.28
IUPAC NameN'-[[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
SMILESCNCCN(C)Cc1cnn(C)c1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H36N4O.C2HF3O2/c1-19(2)14-20(25-15-19)8-6-16(7-9-20)18-17(12-22-24(18)5)13-23(4)11-10-21-3;3-2(4,5)1(6)7/h12,16,21H,6-11,13-15H2,1-5H3;(H,6,7)
InChIKeyJISKAPUTLNCQON-UHFFFAOYSA-N
XLogP3.55
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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,N'-dimethylethane-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,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 175809574) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCN(C)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,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is JISKAPUTLNCQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.C2HF3O2/c1-19(2)14-20(25-15-19)8-6-16(7-9-20)18-17(12-22-24(18)5)13-23(4)11-10-21-3;3-2(4,5)1(6)7/h12,16,21H,6-11,13-15H2,1-5H3;(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,N'-dimethylethane-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,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 462.56 g/mol, XLogP of 3.55, 6 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,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175809574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).