1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea

C₁₈H₁₆Cl₃F₂N₃O₂ — CID 134103965

About 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea

1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea (PubChem CID 134103965) has the molecular formula C₁₈H₁₆Cl₃F₂N₃O₂ and a molecular weight of 450.70 g/mol. Its IUPAC name is 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
• PubChem CID: 134103965
• Molecular Formula: C₁₈H₁₆Cl₃F₂N₃O₂
• Molecular Weight: 450.70 g/mol
• Exact Mass: 449.03
• IUPAC Name: 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
• SMILES: CC(C)(C)N(NC(=O)Nc1cc(F)ccc1F)C(=O)c1cc(Cl)c(Cl)c(Cl)c1
• InChI: InChI=1S/C18H16Cl3F2N3O2/c1-18(2,3)26(16(27)9-6-11(19)15(21)12(20)7-9)25-17(28)24-14-8-10(22)4-5-13(14)23/h4-8H,1-3H3,(H2,24,25,28)
• InChIKey: BHHIBWSWRJZGCS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?

The IUPAC name of 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea (CID 134103965) is 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea.

What is the SMILES notation for 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?

The canonical SMILES for 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea is CC(C)(C)N(NC(=O)Nc1cc(F)ccc1F)C(=O)c1cc(Cl)c(Cl)c(Cl)c1.

What is the InChIKey of 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?

The InChIKey is BHHIBWSWRJZGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3F2N3O2/c1-18(2,3)26(16(27)9-6-11(19)15(21)12(20)7-9)25-17(28)24-14-8-10(22)4-5-13(14)23/h4-8H,1-3H3,(H2,24,25,28).

What are the key properties of 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea?

1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea has a molecular weight of 450.70 g/mol, XLogP of 5.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 134103965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134103965 — identifiers, structure, computed properties (public domain)

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