1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea

C31H24F7N3O2 — CID 58921328

About 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea

1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea (PubChem CID 58921328) has the molecular formula C31H24F7N3O2 and a molecular weight of 603.54 g/mol. Its IUPAC name is 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea.

Molecular Properties

• Compound Name: 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea
• PubChem CID: 58921328
• Molecular Formula: C31H24F7N3O2
• Molecular Weight: 603.54 g/mol
• Exact Mass: 603.18
• IUPAC Name: 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea
• SMILES: Cc1cccc(C(Cc2ccccc2)(NC(=O)Nc2ccc3c(c2)C(F)(F)CC(F)(F)O3)c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C31H24F7N3O2/c1-19-7-5-12-26(39-19)28(17-20-8-3-2-4-9-20,21-10-6-11-22(15-21)31(36,37)38)41-27(42)40-23-13-14-25-24(16-23)29(32,33)18-30(34,35)43-25/h2-16H,17-18H2,1H3,(H2,40,41,42)
• InChIKey: REYAECDJUYALHD-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea?

The IUPAC name of 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea (CID 58921328) is 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea.

What is the SMILES notation for 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea?

The canonical SMILES for 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea is Cc1cccc(C(Cc2ccccc2)(NC(=O)Nc2ccc3c(c2)C(F)(F)CC(F)(F)O3)c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea?

The InChIKey is REYAECDJUYALHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F7N3O2/c1-19-7-5-12-26(39-19)28(17-20-8-3-2-4-9-20,21-10-6-11-22(15-21)31(36,37)38)41-27(42)40-23-13-14-25-24(16-23)29(32,33)18-30(34,35)43-25/h2-16H,17-18H2,1H3,(H2,40,41,42).

What are the key properties of 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea?

1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea has a molecular weight of 603.54 g/mol, XLogP of 8.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea is sourced from PubChem (CID 58921328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).