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

C21H35F3N4O3 — CID 90461161

IUPACN'-[[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
SMILESCNCCN(C)Cc1[nH]ncc1C1CCC2(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)16-11-21-22-17(16)12-23(4)10-9-20-3;3-2(4,5)1(6)7/h11,15,20H,5-10,12-14H2,1-4H3,(H,21,22);(H,6,7)
InChIKeyXWDGMADQUFBWFA-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.54
Rot. Bonds6

About 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

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 (PubChem CID 90461161) has the molecular formula C21H35F3N4O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[[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
PubChem CID90461161
Molecular FormulaC21H35F3N4O3
Molecular Weight448.53 g/mol
Exact Mass448.27
IUPAC NameN'-[[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
SMILESCNCCN(C)Cc1[nH]ncc1C1CCC2(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)16-11-21-22-17(16)12-23(4)10-9-20-3;3-2(4,5)1(6)7/h11,15,20H,5-10,12-14H2,1-4H3,(H,21,22);(H,6,7)
InChIKeyXWDGMADQUFBWFA-UHFFFAOYSA-N
XLogP3.54
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCN(C)Cc1[nH]ncc1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XWDGMADQUFBWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.C2HF3O2/c1-18(2)13-19(24-14-18)7-5-15(6-8-19)16-11-21-22-17(16)12-23(4)10-9-20-3;3-2(4,5)1(6)7/h11,15,20H,5-10,12-14H2,1-4H3,(H,21,22);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 448.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90461161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).