3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one

C16H23F3N6O — CID 122336474

IUPAC3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
SMILESCN1CCN(c2ccc(N3CCN(C(=O)CC(F)(F)F)CC3)nn2)CC1
InChIInChI=1S/C16H23F3N6O/c1-22-4-6-23(7-5-22)13-2-3-14(21-20-13)24-8-10-25(11-9-24)15(26)12-16(17,18)19/h2-3H,4-12H2,1H3
InChIKeyBTVDPONUAODPRE-UHFFFAOYSA-N
MW372.40 g/mol
LogP0.83
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one (PubChem CID 122336474) has the molecular formula C16H23F3N6O and a molecular weight of 372.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
PubChem CID122336474
Molecular FormulaC16H23F3N6O
Molecular Weight372.40 g/mol
Exact Mass372.19
IUPAC Name3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
SMILESCN1CCN(c2ccc(N3CCN(C(=O)CC(F)(F)F)CC3)nn2)CC1
InChIInChI=1S/C16H23F3N6O/c1-22-4-6-23(7-5-22)13-2-3-14(21-20-13)24-8-10-25(11-9-24)15(26)12-16(17,18)19/h2-3H,4-12H2,1H3
InChIKeyBTVDPONUAODPRE-UHFFFAOYSA-N
XLogP0.83
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one (CID 122336474) is 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one is CN1CCN(c2ccc(N3CCN(C(=O)CC(F)(F)F)CC3)nn2)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one?
The InChIKey is BTVDPONUAODPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N6O/c1-22-4-6-23(7-5-22)13-2-3-14(21-20-13)24-8-10-25(11-9-24)15(26)12-16(17,18)19/h2-3H,4-12H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one has a molecular weight of 372.40 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122336474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).