3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea

C25H22ClF3N4O — CID 59037321

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea (PubChem CID 59037321) has the molecular formula C25H22ClF3N4O and a molecular weight of 486.93 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea
• PubChem CID: 59037321
• Molecular Formula: C25H22ClF3N4O
• Molecular Weight: 486.93 g/mol
• Exact Mass: 486.14
• IUPAC Name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea
• SMILES: CN(C)CCN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2cccc(C#N)c2)cc1
• InChI: InChI=1S/C25H22ClF3N4O/c1-32(2)12-13-33(24(34)31-20-8-11-23(26)22(15-20)25(27,28)29)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-30/h3-11,14-15H,12-13H2,1-2H3,(H,31,34)
• InChIKey: ZWJGAKDYMJTILE-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.93
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea (CID 59037321) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea.

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

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

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

The InChIKey is ZWJGAKDYMJTILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O/c1-32(2)12-13-33(24(34)31-20-8-11-23(26)22(15-20)25(27,28)29)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-30/h3-11,14-15H,12-13H2,1-2H3,(H,31,34).

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

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 486.93 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 59037321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).