fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea

C24H24F4N6O2 — CID 174490378

About fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea

fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea (PubChem CID 174490378) has the molecular formula C24H24F4N6O2 and a molecular weight of 504.49 g/mol. Its IUPAC name is fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea.

Molecular Properties

• Compound Name: fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
• PubChem CID: 174490378
• Molecular Formula: C24H24F4N6O2
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.19
• IUPAC Name: fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
• SMILES: CNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.Fc1ccccc1
• InChI: InChI=1S/C18H19F3N6O2.C6H5F/c1-22-17(29)23-14-6-7-15(25-24-14)26-8-10-27(11-9-26)16(28)12-4-2-3-5-13(12)18(19,20)21;7-6-4-2-1-3-5-6/h2-7H,8-11H2,1H3,(H2,22,23,24,29);1-5H
• InChIKey: FLWPYVGCYNQLCE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?

The IUPAC name of fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea (CID 174490378) is fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea.

What is the SMILES notation for fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?

The canonical SMILES for fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea is CNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.Fc1ccccc1.

What is the InChIKey of fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?

The InChIKey is FLWPYVGCYNQLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2.C6H5F/c1-22-17(29)23-14-6-7-15(25-24-14)26-8-10-27(11-9-26)16(28)12-4-2-3-5-13(12)18(19,20)21;7-6-4-2-1-3-5-6/h2-7H,8-11H2,1H3,(H2,22,23,24,29);1-5H.

What are the key properties of fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?

fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea has a molecular weight of 504.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for fluorobenzene;1-methyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea is sourced from PubChem (CID 174490378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).