3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea

C25H23F4N3O2 — CID 59681333

About 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea

3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea (PubChem CID 59681333) has the molecular formula C25H23F4N3O2 and a molecular weight of 473.47 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea.

Molecular Properties

• Compound Name: 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea
• PubChem CID: 59681333
• Molecular Formula: C25H23F4N3O2
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.17
• IUPAC Name: 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea
• SMILES: [C-]#[N+]c1ccc(C23CCC(N(CCCC=O)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)cc1
• InChI: InChI=1S/C25H23F4N3O2/c1-30-17-6-4-16(5-7-17)24-11-10-22(20(24)15-24)32(12-2-3-13-33)23(34)31-18-8-9-21(26)19(14-18)25(27,28)29/h4-9,13-14,20,22H,2-3,10-12,15H2,(H,31,34)
• InChIKey: YKSYGEYVFSLZQV-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 53.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea?

The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea (CID 59681333) is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea.

What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea?

The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea is [C-]#[N+]c1ccc(C23CCC(N(CCCC=O)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)cc1.

What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea?

The InChIKey is YKSYGEYVFSLZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O2/c1-30-17-6-4-16(5-7-17)24-11-10-22(20(24)15-24)32(12-2-3-13-33)23(34)31-18-8-9-21(26)19(14-18)25(27,28)29/h4-9,13-14,20,22H,2-3,10-12,15H2,(H,31,34).

What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea?

3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea has a molecular weight of 473.47 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea is sourced from PubChem (CID 59681333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).