1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea

C31H23F9N2O4 — CID 89266013

About 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 89266013) has the molecular formula C31H23F9N2O4 and a molecular weight of 658.52 g/mol. Its IUPAC name is 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
• PubChem CID: 89266013
• Molecular Formula: C31H23F9N2O4
• Molecular Weight: 658.52 g/mol
• Exact Mass: 658.15
• IUPAC Name: 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
• SMILES: O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C31H23F9N2O4/c32-29(33,34)44-23-12-6-10-21(16-23)28(18-20-8-2-1-3-9-20,22-11-7-13-24(17-22)45-30(35,36)37)19-41-27(43)42-25-14-4-5-15-26(25)46-31(38,39)40/h1-17H,18-19H2,(H2,41,42,43)
• InChIKey: SQPJBWAJMDDIPX-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.52
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 89266013) is 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)Nc1ccccc1OC(F)(F)F.

What is the InChIKey of 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea?

The InChIKey is SQPJBWAJMDDIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F9N2O4/c32-29(33,34)44-23-12-6-10-21(16-23)28(18-20-8-2-1-3-9-20,22-11-7-13-24(17-22)45-30(35,36)37)19-41-27(43)42-25-14-4-5-15-26(25)46-31(38,39)40/h1-17H,18-19H2,(H2,41,42,43).

What are the key properties of 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea?

1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 658.52 g/mol, XLogP of 8.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 89266013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).