1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea

C21H18F6N6O — CID 122321905

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea (PubChem CID 122321905) has the molecular formula C21H18F6N6O and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea
• PubChem CID: 122321905
• Molecular Formula: C21H18F6N6O
• Molecular Weight: 484.40 g/mol
• Exact Mass: 484.14
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea
• SMILES: CN(C)c1cnnc(Nc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1
• InChI: InChI=1S/C21H18F6N6O/c1-33(2)17-10-18(32-28-11-17)29-14-3-5-15(6-4-14)30-19(34)31-16-8-12(20(22,23)24)7-13(9-16)21(25,26)27/h3-11H,1-2H3,(H,29,32)(H2,30,31,34)
• InChIKey: ZEKBYKISNYUWDG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.40
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea (CID 122321905) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea is CN(C)c1cnnc(Nc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea?

The InChIKey is ZEKBYKISNYUWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6O/c1-33(2)17-10-18(32-28-11-17)29-14-3-5-15(6-4-14)30-19(34)31-16-8-12(20(22,23)24)7-13(9-16)21(25,26)27/h3-11H,1-2H3,(H,29,32)(H2,30,31,34).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea has a molecular weight of 484.40 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea is sourced from PubChem (CID 122321905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).