[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate

C32H26BrCl2FN2O5 — CID 155775559

About [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate

[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate (PubChem CID 155775559) has the molecular formula C32H26BrCl2FN2O5 and a molecular weight of 688.38 g/mol. Its IUPAC name is [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate
• PubChem CID: 155775559
• Molecular Formula: C32H26BrCl2FN2O5
• Molecular Weight: 688.38 g/mol
• Exact Mass: 686.04
• IUPAC Name: [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(c3ncc(-c4ccc(Cl)cc4)o3)(CC1)[C@@H](OC(=O)c1ccc(Br)cc1)C2
• InChI: InChI=1S/C32H26BrCl2FN2O5/c33-21-5-1-20(2-6-21)29(40)43-27-16-31(38-28(39)18-41-23-9-10-24(35)25(36)15-23)11-13-32(27,14-12-31)30-37-17-26(42-30)19-3-7-22(34)8-4-19/h1-10,15,17,27H,11-14,16,18H2,(H,38,39)/t27-,31?,32?/m0/s1
• InChIKey: FRRCIAWNBFLHNL-ZHGDCFTFSA-N
• XLogP: 7.93
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.38
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate?

The IUPAC name of [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate (CID 155775559) is [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate.

What is the SMILES notation for [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate?

The canonical SMILES for [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(c3ncc(-c4ccc(Cl)cc4)o3)(CC1)[C@@H](OC(=O)c1ccc(Br)cc1)C2.

What is the InChIKey of [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate?

The InChIKey is FRRCIAWNBFLHNL-ZHGDCFTFSA-N. The full InChI is InChI=1S/C32H26BrCl2FN2O5/c33-21-5-1-20(2-6-21)29(40)43-27-16-31(38-28(39)18-41-23-9-10-24(35)25(36)15-23)11-13-32(27,14-12-31)30-37-17-26(42-30)19-3-7-22(34)8-4-19/h1-10,15,17,27H,11-14,16,18H2,(H,38,39)/t27-,31?,32?/m0/s1.

What are the key properties of [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate?

[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate has a molecular weight of 688.38 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-bicyclo[2.2.2]octanyl] 4-bromobenzoate is sourced from PubChem (CID 155775559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).