1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

C19H14BrClF3N3O3 — CID 108889964

About 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (PubChem CID 108889964) has the molecular formula C19H14BrClF3N3O3 and a molecular weight of 504.69 g/mol. Its IUPAC name is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 108889964
• Molecular Formula: C19H14BrClF3N3O3
• Molecular Weight: 504.69 g/mol
• Exact Mass: 502.99
• IUPAC Name: 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
• SMILES: O=C(NCCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C19H14BrClF3N3O3/c20-10-2-4-12-13(8-10)17(29)27(16(12)28)7-1-6-25-18(30)26-15-5-3-11(21)9-14(15)19(22,23)24/h2-5,8-9H,1,6-7H2,(H2,25,26,30)
• InChIKey: BFLMMBWQDRYZIB-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (CID 108889964) is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is O=C(NCCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?

The InChIKey is BFLMMBWQDRYZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClF3N3O3/c20-10-2-4-12-13(8-10)17(29)27(16(12)28)7-1-6-25-18(30)26-15-5-3-11(21)9-14(15)19(22,23)24/h2-5,8-9H,1,6-7H2,(H2,25,26,30).

What are the key properties of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 504.69 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108889964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).