3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C24H25F3N4O3 — CID 167791890

IUPAC3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1ccc(N2CCN(CCc3ccc(-c4ccccc4)cc3)CC2)n[nH]1
InChIInChI=1S/C22H24N4O.C2HF3O2/c27-22-11-10-21(23-24-22)26-16-14-25(15-17-26)13-12-18-6-8-20(9-7-18)19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-11H,12-17H2,(H,24,27);(H,6,7)
InChIKeyOBWHFYPTFUYOQX-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.43
Rot. Bonds5

About 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 167791890) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
PubChem CID167791890
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1ccc(N2CCN(CCc3ccc(-c4ccccc4)cc3)CC2)n[nH]1
InChIInChI=1S/C22H24N4O.C2HF3O2/c27-22-11-10-21(23-24-22)26-16-14-25(15-17-26)13-12-18-6-8-20(9-7-18)19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-11H,12-17H2,(H,24,27);(H,6,7)
InChIKeyOBWHFYPTFUYOQX-UHFFFAOYSA-N
XLogP3.43
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 167791890) is 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1ccc(N2CCN(CCc3ccc(-c4ccccc4)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is OBWHFYPTFUYOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C2HF3O2/c27-22-11-10-21(23-24-22)26-16-14-25(15-17-26)13-12-18-6-8-20(9-7-18)19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-11H,12-17H2,(H,24,27);(H,6,7).
What are the key properties of 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-phenylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167791890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).