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

C28H25F3N4O2 — CID 58585196

IUPAC5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCN1CCN(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
InChIKeyUBTOAUQCUDHZGK-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.46
Rot. Bonds5

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

5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 58585196) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID58585196
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCN1CCN(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
InChIKeyUBTOAUQCUDHZGK-UHFFFAOYSA-N
XLogP5.46
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (CID 58585196) is 5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is CN1CCN(c2cnn(-c3ccc(C(F)(F)F)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is UBTOAUQCUDHZGK-UHFFFAOYSA-N. 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.
What are the key properties of 5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 506.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-4-(4-phenylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 58585196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).