1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C28H22ClF4N3O — CID 58920811

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

1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 58920811) has the molecular formula C28H22ClF4N3O and a molecular weight of 527.95 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
• PubChem CID: 58920811
• Molecular Formula: C28H22ClF4N3O
• Molecular Weight: 527.95 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
• SMILES: Cc1ccnc(C(Cc2ccccc2)(NC(=O)Nc2ccc(F)c(Cl)c2)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C28H22ClF4N3O/c1-18-12-13-34-25(14-18)27(17-19-6-3-2-4-7-19,20-8-5-9-21(15-20)28(31,32)33)36-26(37)35-22-10-11-24(30)23(29)16-22/h2-16H,17H2,1H3,(H2,35,36,37)
• InChIKey: JCYYERFMQJGLPR-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.95
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 58920811) is 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

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

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is Cc1ccnc(C(Cc2ccccc2)(NC(=O)Nc2ccc(F)c(Cl)c2)c2cccc(C(F)(F)F)c2)c1.

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

The InChIKey is JCYYERFMQJGLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4N3O/c1-18-12-13-34-25(14-18)27(17-19-6-3-2-4-7-19,20-8-5-9-21(15-20)28(31,32)33)36-26(37)35-22-10-11-24(30)23(29)16-22/h2-16H,17H2,1H3,(H2,35,36,37).

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

1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 527.95 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-[1-(4-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 58920811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).