N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)

C17H26F6N4O4 — CID 154888549

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCN1CCCCC1)Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N4.2C2HF3O2/c1-15(11-13-10-14-16(2)12-13)8-9-17-6-4-3-5-7-17;2*3-2(4,5)1(6)7/h10,12H,3-9,11H2,1-2H3;2*(H,6,7)
InChIKeyPVFQROQMCNYRJF-UHFFFAOYSA-N
MW464.41 g/mol
LogP2.60
Rot. Bonds5

About N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888549) has the molecular formula C17H26F6N4O4 and a molecular weight of 464.41 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888549
Molecular FormulaC17H26F6N4O4
Molecular Weight464.41 g/mol
Exact Mass464.19
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCN1CCCCC1)Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N4.2C2HF3O2/c1-15(11-13-10-14-16(2)12-13)8-9-17-6-4-3-5-7-17;2*3-2(4,5)1(6)7/h10,12H,3-9,11H2,1-2H3;2*(H,6,7)
InChIKeyPVFQROQMCNYRJF-UHFFFAOYSA-N
XLogP2.60
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 154888549) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) is CN(CCN1CCCCC1)Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PVFQROQMCNYRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4.2C2HF3O2/c1-15(11-13-10-14-16(2)12-13)8-9-17-6-4-3-5-7-17;2*3-2(4,5)1(6)7/h10,12H,3-9,11H2,1-2H3;2*(H,6,7).
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 464.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).