1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C30H23F5N4O — CID 58920604

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

1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 58920604) has the molecular formula C30H23F5N4O and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
• PubChem CID: 58920604
• Molecular Formula: C30H23F5N4O
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.18
• IUPAC Name: 1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
• SMILES: CC(F)(F)c1ccc(C(Cc2ccccc2)(NC(=O)Nc2cccc(C#N)c2)c2cccc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C30H23F5N4O/c1-28(31,32)24-13-14-26(37-19-24)29(17-20-7-3-2-4-8-20,22-10-6-11-23(16-22)30(33,34)35)39-27(40)38-25-12-5-9-21(15-25)18-36/h2-16,19H,17H2,1H3,(H2,38,39,40)
• InChIKey: GRBNTARDQVTHEE-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 58920604) is 1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

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

The canonical SMILES for 1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is CC(F)(F)c1ccc(C(Cc2ccccc2)(NC(=O)Nc2cccc(C#N)c2)c2cccc(C(F)(F)F)c2)nc1.

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

The InChIKey is GRBNTARDQVTHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N4O/c1-28(31,32)24-13-14-26(37-19-24)29(17-20-7-3-2-4-8-20,22-10-6-11-23(16-22)30(33,34)35)39-27(40)38-25-12-5-9-21(15-25)18-36/h2-16,19H,17H2,1H3,(H2,38,39,40).

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

1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 550.53 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 58920604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).