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

C21H35F3N4O3 — CID 90460709

IUPAC3-[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
SMILESCNCCC(C)(N)c1cn[nH]c1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N4O.C2HF3O2/c1-17(2)12-19(24-13-17)7-5-14(6-8-19)16-15(11-22-23-16)18(3,20)9-10-21-4;3-2(4,5)1(6)7/h11,14,21H,5-10,12-13,20H2,1-4H3,(H,22,23);(H,6,7)
InChIKeyKMEBTNJNTHXTDJ-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.67
Rot. Bonds5

About 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

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 (PubChem CID 90460709) has the molecular formula C21H35F3N4O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID90460709
Molecular FormulaC21H35F3N4O3
Molecular Weight448.53 g/mol
Exact Mass448.27
IUPAC Name3-[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
SMILESCNCCC(C)(N)c1cn[nH]c1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N4O.C2HF3O2/c1-17(2)12-19(24-13-17)7-5-14(6-8-19)16-15(11-22-23-16)18(3,20)9-10-21-4;3-2(4,5)1(6)7/h11,14,21H,5-10,12-13,20H2,1-4H3,(H,22,23);(H,6,7)
InChIKeyKMEBTNJNTHXTDJ-UHFFFAOYSA-N
XLogP3.67
TPSA113.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 90460169
[4-[4-[[1-(methylamino)propan-2-ylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
CID 90460681
[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
CID 90460682
4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 90460684
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,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
[1-hydroxy-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl] 2,2,2-trifluoroacetate
CID 140698586
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
N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine
CID 118674237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCC(C)(N)c1cn[nH]c1C1CCC2(CC1)CC(C)(C)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KMEBTNJNTHXTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.C2HF3O2/c1-17(2)12-19(24-13-17)7-5-14(6-8-19)16-15(11-22-23-16)18(3,20)9-10-21-4;3-2(4,5)1(6)7/h11,14,21H,5-10,12-13,20H2,1-4H3,(H,22,23);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 448.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90460709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).