5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

C28H26F3N4O2+ — CID 58585195

IUPAC5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESC[NH+]1CCN(c2cnn(-c3ccc(C(F)(F)F)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H25F3N4O2/c1-33-15-17-34(18-16-33)25-19-32-35(23-11-9-22(10-12-23)28(29,30)31)27(36)26(25)37-24-13-7-21(8-14-24)20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3/p+1
InChIKeyUBTOAUQCUDHZGK-UHFFFAOYSA-O
MW507.54 g/mol
LogP4.05
Rot. Bonds5

About 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 58585195) has the molecular formula C28H26F3N4O2+ and a molecular weight of 507.54 g/mol. Its IUPAC name is 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID58585195
Molecular FormulaC28H26F3N4O2+
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESC[NH+]1CCN(c2cnn(-c3ccc(C(F)(F)F)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H25F3N4O2/c1-33-15-17-34(18-16-33)25-19-32-35(23-11-9-22(10-12-23)28(29,30)31)27(36)26(25)37-24-13-7-21(8-14-24)20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3/p+1
InChIKeyUBTOAUQCUDHZGK-UHFFFAOYSA-O
XLogP4.05
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (CID 58585195) is 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is C[NH+]1CCN(c2cnn(-c3ccc(C(F)(F)F)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is UBTOAUQCUDHZGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25F3N4O2/c1-33-15-17-34(18-16-33)25-19-32-35(23-11-9-22(10-12-23)28(29,30)31)27(36)26(25)37-24-13-7-21(8-14-24)20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3/p+1.
What are the key properties of 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 507.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-4-ium-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 58585195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).