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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(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
SMILESCC(F)(F)c1nc(C2=C3CC(CN(C(=O)NC45CC(C4)C5)c4ccc(F)c(Br)c4)(CC2)C3)no1
InChIInChI=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)
InChIKeyLLOUQVAGTZQFQD-UHFFFAOYSA-N
MW537.38 g/mol
LogP6.18
Rot. Bonds6

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 Name3-(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 CID155063857
Molecular FormulaC24H24BrF3N4O2
Molecular Weight537.38 g/mol
Exact Mass536.10
IUPAC Name3-(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
SMILESCC(F)(F)c1nc(C2=C3CC(CN(C(=O)NC45CC(C4)C5)c4ccc(F)c(Br)c4)(CC2)C3)no1
InChIInChI=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)
InChIKeyLLOUQVAGTZQFQD-UHFFFAOYSA-N
XLogP6.18
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.38
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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).

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