1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea

C28H19F8N3O — CID 162604583

About 1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea

1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea (PubChem CID 162604583) has the molecular formula C28H19F8N3O and a molecular weight of 565.46 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea
• PubChem CID: 162604583
• Molecular Formula: C28H19F8N3O
• Molecular Weight: 565.46 g/mol
• Exact Mass: 565.14
• IUPAC Name: 1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea
• SMILES: O=C(Nc1ccc(F)c(F)c1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C28H19F8N3O/c29-22-12-11-20(15-23(22)30)38-25(40)39-26(16-17-6-2-1-3-7-17,18-8-4-9-19(14-18)27(31,32)33)24-21(28(34,35)36)10-5-13-37-24/h1-15H,16H2,(H2,38,39,40)
• InChIKey: QRTRNDNTWZPEPM-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea (CID 162604583) is 1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea.

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

The canonical SMILES for 1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea is O=C(Nc1ccc(F)c(F)c1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ncccc1C(F)(F)F.

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

The InChIKey is QRTRNDNTWZPEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F8N3O/c29-22-12-11-20(15-23(22)30)38-25(40)39-26(16-17-6-2-1-3-7-17,18-8-4-9-19(14-18)27(31,32)33)24-21(28(34,35)36)10-5-13-37-24/h1-15H,16H2,(H2,38,39,40).

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

1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea has a molecular weight of 565.46 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-3-[2-phenyl-1-[3-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 162604583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).