N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

C26H28BrF2N3O2 — CID 154683942

About N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 154683942) has the molecular formula C26H28BrF2N3O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 154683942
• Molecular Formula: C26H28BrF2N3O2
• Molecular Weight: 532.43 g/mol
• Exact Mass: 531.13
• IUPAC Name: N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: O=C(N(CC12CCC(c3noc(C4(F)CC4)n3)(CC1)CC2)c1cccc(Br)c1)C12CC(F)(C1)C2
• InChI: InChI=1S/C26H28BrF2N3O2/c27-17-2-1-3-18(12-17)32(21(33)24-13-25(28,14-24)15-24)16-22-4-7-23(8-5-22,9-6-22)19-30-20(34-31-19)26(29)10-11-26/h1-3,12H,4-11,13-16H2
• InChIKey: WEPJTJQNXINKFL-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 154683942) is N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(N(CC12CCC(c3noc(C4(F)CC4)n3)(CC1)CC2)c1cccc(Br)c1)C12CC(F)(C1)C2.

What is the InChIKey of N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is WEPJTJQNXINKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrF2N3O2/c27-17-2-1-3-18(12-17)32(21(33)24-13-25(28,14-24)15-24)16-22-4-7-23(8-5-22,9-6-22)19-30-20(34-31-19)26(29)10-11-26/h1-3,12H,4-11,13-16H2.

What are the key properties of N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 532.43 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154683942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).