2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one

C22H20Cl2F2N4O — CID 17476952

IUPAC2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20Cl2F2N4O/c23-19-13-27-30(22(31)20(19)24)14-28-9-11-29(12-10-28)21(15-1-5-17(25)6-2-15)16-3-7-18(26)8-4-16/h1-8,13,21H,9-12,14H2
InChIKeyPNWLNUZQMLUMTQ-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.19
Rot. Bonds5

About 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one

2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one (PubChem CID 17476952) has the molecular formula C22H20Cl2F2N4O and a molecular weight of 465.33 g/mol. Its IUPAC name is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
PubChem CID17476952
Molecular FormulaC22H20Cl2F2N4O
Molecular Weight465.33 g/mol
Exact Mass464.10
IUPAC Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20Cl2F2N4O/c23-19-13-27-30(22(31)20(19)24)14-28-9-11-29(12-10-28)21(15-1-5-17(25)6-2-15)16-3-7-18(26)8-4-16/h1-8,13,21H,9-12,14H2
InChIKeyPNWLNUZQMLUMTQ-UHFFFAOYSA-N
XLogP4.19
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one (CID 17476952) is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The InChIKey is PNWLNUZQMLUMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N4O/c23-19-13-27-30(22(31)20(19)24)14-28-9-11-29(12-10-28)21(15-1-5-17(25)6-2-15)16-3-7-18(26)8-4-16/h1-8,13,21H,9-12,14H2.
What are the key properties of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one has a molecular weight of 465.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 17476952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).