1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid

C17H19F3N4O3 — CID 67388278

IUPAC1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCNCC2)c(OCc2ccncc2)c1
InChIInChI=1S/C15H18N4O.C2HF3O2/c1-2-14(20-12-13-3-6-16-7-4-13)15(18-5-1)19-10-8-17-9-11-19;3-2(4,5)1(6)7/h1-7,17H,8-12H2;(H,6,7)
InChIKeyDQXPGZSQUAQSKM-UHFFFAOYSA-N
MW384.36 g/mol
LogP2.10
Rot. Bonds4

About 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid

1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid (PubChem CID 67388278) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid
PubChem CID67388278
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCNCC2)c(OCc2ccncc2)c1
InChIInChI=1S/C15H18N4O.C2HF3O2/c1-2-14(20-12-13-3-6-16-7-4-13)15(18-5-1)19-10-8-17-9-11-19;3-2(4,5)1(6)7/h1-7,17H,8-12H2;(H,6,7)
InChIKeyDQXPGZSQUAQSKM-UHFFFAOYSA-N
XLogP2.10
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid (CID 67388278) is 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCNCC2)c(OCc2ccncc2)c1.
What is the InChIKey of 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid?
The InChIKey is DQXPGZSQUAQSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.C2HF3O2/c1-2-14(20-12-13-3-6-16-7-4-13)15(18-5-1)19-10-8-17-9-11-19;3-2(4,5)1(6)7/h1-7,17H,8-12H2;(H,6,7).
What are the key properties of 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid?
1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid has a molecular weight of 384.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67388278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).