1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H26Cl2F3N3O2 — CID 23567385

About 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567385) has the molecular formula C26H26Cl2F3N3O2 and a molecular weight of 540.41 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 23567385
• Molecular Formula: C26H26Cl2F3N3O2
• Molecular Weight: 540.41 g/mol
• Exact Mass: 539.14
• IUPAC Name: 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(NCC(CCNCCc1ccc(O)cc1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H26Cl2F3N3O2/c27-23-9-6-18(14-24(23)28)19(11-13-32-12-10-17-4-7-22(35)8-5-17)16-33-25(36)34-21-3-1-2-20(15-21)26(29,30)31/h1-9,14-15,19,32,35H,10-13,16H2,(H2,33,34,36)
• InChIKey: WUEBKSJTFXGUBY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567385) is 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCC(CCNCCc1ccc(O)cc1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is WUEBKSJTFXGUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O2/c27-23-9-6-18(14-24(23)28)19(11-13-32-12-10-17-4-7-22(35)8-5-17)16-33-25(36)34-21-3-1-2-20(15-21)26(29,30)31/h1-9,14-15,19,32,35H,10-13,16H2,(H2,33,34,36).

What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 540.41 g/mol, XLogP of 6.85, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).