3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea

C24H24BrF3N4O2 — CID 155063857

About 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea

3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea (PubChem CID 155063857) has the molecular formula C24H24BrF3N4O2 and a molecular weight of 537.38 g/mol. Its IUPAC name is 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea.

Molecular Properties

• Compound Name: 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea
• PubChem CID: 155063857
• Molecular Formula: C24H24BrF3N4O2
• Molecular Weight: 537.38 g/mol
• Exact Mass: 536.10
• IUPAC Name: 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea
• SMILES: CC(F)(F)c1nc(C2=C3CC(CN(C(=O)NC45CC(C4)C5)c4ccc(F)c(Br)c4)(CC2)C3)no1
• InChI: InChI=1S/C24H24BrF3N4O2/c1-22(27,28)20-29-19(31-34-20)16-4-5-23(10-14(16)11-23)12-32(15-2-3-18(26)17(25)6-15)21(33)30-24-7-13(8-24)9-24/h2-3,6,13H,4-5,7-12H2,1H3,(H,30,33)
• InChIKey: LLOUQVAGTZQFQD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.38
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea?

The IUPAC name of 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea (CID 155063857) is 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea.

What is the SMILES notation for 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea?

The canonical SMILES for 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea is CC(F)(F)c1nc(C2=C3CC(CN(C(=O)NC45CC(C4)C5)c4ccc(F)c(Br)c4)(CC2)C3)no1.

What is the InChIKey of 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea?

The InChIKey is LLOUQVAGTZQFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF3N4O2/c1-22(27,28)20-29-19(31-34-20)16-4-5-23(10-14(16)11-23)12-32(15-2-3-18(26)17(25)6-15)21(33)30-24-7-13(8-24)9-24/h2-3,6,13H,4-5,7-12H2,1H3,(H,30,33).

What are the key properties of 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea?

3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea has a molecular weight of 537.38 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-bicyclo[1.1.1]pentanyl)-1-(3-bromo-4-fluorophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]urea is sourced from PubChem (CID 155063857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).