1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea

C24H16F11N3O — CID 59459226

About 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59459226) has the molecular formula C24H16F11N3O and a molecular weight of 571.39 g/mol. Its IUPAC name is 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 59459226
• Molecular Formula: C24H16F11N3O
• Molecular Weight: 571.39 g/mol
• Exact Mass: 571.11
• IUPAC Name: 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)N[C@@](Cc1ccccn1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H16F11N3O/c25-16-8-14(7-15(9-16)23(30,31)32)21(11-17-3-1-2-6-36-17,38-20(39)37-12-22(27,28)29)13-4-5-19(26)18(10-13)24(33,34)35/h1-10H,11-12H2,(H2,37,38,39)/t21-/m1/s1
• InChIKey: JRGLCLMGYOIPGO-OAQYLSRUSA-N
• XLogP: 6.75
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.39
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea (CID 59459226) is 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N[C@@](Cc1ccccn1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is JRGLCLMGYOIPGO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H16F11N3O/c25-16-8-14(7-15(9-16)23(30,31)32)21(11-17-3-1-2-6-36-17,38-20(39)37-12-22(27,28)29)13-4-5-19(26)18(10-13)24(33,34)35/h1-10H,11-12H2,(H2,37,38,39)/t21-/m1/s1.

What are the key properties of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea?

1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 571.39 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59459226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).