N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

C20H33F3N4O2 — CID 90460401

IUPACN,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCNCCN(C)Cc1ccnn1C1CCC2(CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N4.C2HF3O2/c1-19-13-14-21(2)15-17-7-12-20-22(17)16-5-10-18(11-6-16)8-3-4-9-18;3-2(4,5)1(6)7/h7,12,16,19H,3-6,8-11,13-15H2,1-2H3;(H,6,7)
InChIKeyLTKKLDZWNQSKAJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.84
Rot. Bonds6

About N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 90460401) has the molecular formula C20H33F3N4O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID90460401
Molecular FormulaC20H33F3N4O2
Molecular Weight418.50 g/mol
Exact Mass418.26
IUPAC NameN,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCNCCN(C)Cc1ccnn1C1CCC2(CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N4.C2HF3O2/c1-19-13-14-21(2)15-17-7-12-20-22(17)16-5-10-18(11-6-16)8-3-4-9-18;3-2(4,5)1(6)7/h7,12,16,19H,3-6,8-11,13-15H2,1-2H3;(H,6,7)
InChIKeyLTKKLDZWNQSKAJ-UHFFFAOYSA-N
XLogP3.84
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 90460401) is N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is CNCCN(C)Cc1ccnn1C1CCC2(CCCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is LTKKLDZWNQSKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.C2HF3O2/c1-19-13-14-21(2)15-17-7-12-20-22(17)16-5-10-18(11-6-16)8-3-4-9-18;3-2(4,5)1(6)7/h7,12,16,19H,3-6,8-11,13-15H2,1-2H3;(H,6,7).
What are the key properties of N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 418.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90460401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).