3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide

C33H28FN5O2 — CID 11497601

About 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide (PubChem CID 11497601) has the molecular formula C33H28FN5O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
• PubChem CID: 11497601
• Molecular Formula: C33H28FN5O2
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.22
• IUPAC Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1
• InChI: InChI=1S/C33H28FN5O2/c1-21(23-12-14-28(34)15-13-23)37-30(40)26-16-25(29-11-7-6-10-24(29)20-35)17-27(18-26)31-38-39-32(41-31)33(2,36)19-22-8-4-3-5-9-22/h3-18,21H,19,36H2,1-2H3,(H,37,40)/t21-,33-/m1/s1
• InChIKey: OGFZCMCKRQXVRS-GSTQUKTASA-N
• XLogP: 6.32
• TPSA: 117.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?

The IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide (CID 11497601) is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide.

What is the SMILES notation for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?

The canonical SMILES for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide is C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1.

What is the InChIKey of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?

The InChIKey is OGFZCMCKRQXVRS-GSTQUKTASA-N. The full InChI is InChI=1S/C33H28FN5O2/c1-21(23-12-14-28(34)15-13-23)37-30(40)26-16-25(29-11-7-6-10-24(29)20-35)17-27(18-26)31-38-39-32(41-31)33(2,36)19-22-8-4-3-5-9-22/h3-18,21H,19,36H2,1-2H3,(H,37,40)/t21-,33-/m1/s1.

What are the key properties of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide has a molecular weight of 545.62 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 11497601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).