3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea

C24H22ClFN4O — CID 59037273

About 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea (PubChem CID 59037273) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea
• PubChem CID: 59037273
• Molecular Formula: C24H22ClFN4O
• Molecular Weight: 436.92 g/mol
• Exact Mass: 436.15
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea
• SMILES: CCNCCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
• InChI: InChI=1S/C24H22ClFN4O/c1-2-28-12-13-30(24(31)29-20-8-11-23(26)22(25)15-20)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-27/h3-11,14-15,28H,2,12-13H2,1H3,(H,29,31)
• InChIKey: KSLCBMIJFKRBKQ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 68.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.92
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea (CID 59037273) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea is CCNCCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea?

The InChIKey is KSLCBMIJFKRBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-2-28-12-13-30(24(31)29-20-8-11-23(26)22(25)15-20)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-27/h3-11,14-15,28H,2,12-13H2,1H3,(H,29,31).

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea has a molecular weight of 436.92 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea is sourced from PubChem (CID 59037273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).