1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea

C28H20ClF3N4O — CID 58920642

About 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea (PubChem CID 58920642) has the molecular formula C28H20ClF3N4O and a molecular weight of 520.94 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea
• PubChem CID: 58920642
• Molecular Formula: C28H20ClF3N4O
• Molecular Weight: 520.94 g/mol
• Exact Mass: 520.13
• IUPAC Name: 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea
• SMILES: N#Cc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C28H20ClF3N4O/c29-23-11-14-25(34-18-23)27(16-19-5-2-1-3-6-19,21-7-4-8-22(15-21)28(30,31)32)36-26(37)35-24-12-9-20(17-33)10-13-24/h1-15,18H,16H2,(H2,35,36,37)
• InChIKey: UMRWURGYMBFJDN-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.94
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea?

The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea (CID 58920642) is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea.

What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea?

The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1.

What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea?

The InChIKey is UMRWURGYMBFJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N4O/c29-23-11-14-25(34-18-23)27(16-19-5-2-1-3-6-19,21-7-4-8-22(15-21)28(30,31)32)36-26(37)35-24-12-9-20(17-33)10-13-24/h1-15,18H,16H2,(H2,35,36,37).

What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea?

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea has a molecular weight of 520.94 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 58920642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).