1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea

C26H28F4N4O2 — CID 58921290

About 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea

1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea (PubChem CID 58921290) has the molecular formula C26H28F4N4O2 and a molecular weight of 504.53 g/mol. Its IUPAC name is 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea
• PubChem CID: 58921290
• Molecular Formula: C26H28F4N4O2
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.21
• IUPAC Name: 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea
• SMILES: CCCNC(=O)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(NCCO)cn1
• InChI: InChI=1S/C26H28F4N4O2/c1-2-10-32-24(36)34-25(16-18-6-4-3-5-7-18,23-9-8-22(17-33-23)31-11-12-35)19-13-20(26(28,29)30)15-21(27)14-19/h3-9,13-15,17,31,35H,2,10-12,16H2,1H3,(H2,32,34,36)
• InChIKey: HCSWKBJFLQNMLL-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 86.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea?

The IUPAC name of 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea (CID 58921290) is 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea.

What is the SMILES notation for 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea?

The canonical SMILES for 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea is CCCNC(=O)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(NCCO)cn1.

What is the InChIKey of 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea?

The InChIKey is HCSWKBJFLQNMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O2/c1-2-10-32-24(36)34-25(16-18-6-4-3-5-7-18,23-9-8-22(17-33-23)31-11-12-35)19-13-20(26(28,29)30)15-21(27)14-19/h3-9,13-15,17,31,35H,2,10-12,16H2,1H3,(H2,32,34,36).

What are the key properties of 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea?

1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea has a molecular weight of 504.53 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(2-hydroxyethylamino)-2-pyridinyl]-2-phenylethyl]-3-propylurea is sourced from PubChem (CID 58921290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).