1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C27H20F5N3O — CID 58920853

About 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 58920853) has the molecular formula C27H20F5N3O and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
• PubChem CID: 58920853
• Molecular Formula: C27H20F5N3O
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.15
• IUPAC Name: 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
• SMILES: O=C(Nc1cc(F)cc(F)c1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
• InChI: InChI=1S/C27H20F5N3O/c28-21-14-22(29)16-23(15-21)34-25(36)35-26(24-11-4-5-12-33-24,17-18-7-2-1-3-8-18)19-9-6-10-20(13-19)27(30,31)32/h1-16H,17H2,(H2,34,35,36)
• InChIKey: ZGFXCMJAXBUKEZ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?

The IUPAC name of 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 58920853) is 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?

The canonical SMILES for 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is O=C(Nc1cc(F)cc(F)c1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1.

What is the InChIKey of 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?

The InChIKey is ZGFXCMJAXBUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N3O/c28-21-14-22(29)16-23(15-21)34-25(36)35-26(24-11-4-5-12-33-24,17-18-7-2-1-3-8-18)19-9-6-10-20(13-19)27(30,31)32/h1-16H,17H2,(H2,34,35,36).

What are the key properties of 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?

1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 497.47 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 58920853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).