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

C33H26F3N5O2 — CID 11527126

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

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-(2,2,2-trifluoro-1-phenylethyl)benzamide (PubChem CID 11527126) has the molecular formula C33H26F3N5O2 and a molecular weight of 581.60 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-(2,2,2-trifluoro-1-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
• PubChem CID: 11527126
• Molecular Formula: C33H26F3N5O2
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.20
• IUPAC Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
• SMILES: C[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)NC(c3ccccc3)C(F)(F)F)cc(-c3ccccc3C#N)c2)o1
• InChI: InChI=1S/C33H26F3N5O2/c1-32(38,19-21-10-4-2-5-11-21)31-41-40-30(43-31)26-17-24(27-15-9-8-14-23(27)20-37)16-25(18-26)29(42)39-28(33(34,35)36)22-12-6-3-7-13-22/h2-18,28H,19,38H2,1H3,(H,39,42)/t28?,32-/m1/s1
• InChIKey: KZHDOLSYKBUZGC-VCHQGTEKSA-N
• XLogP: 6.73
• TPSA: 117.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	6.73
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-(2,2,2-trifluoro-1-phenylethyl)benzamide?

The IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-(2,2,2-trifluoro-1-phenylethyl)benzamide (CID 11527126) is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-(2,2,2-trifluoro-1-phenylethyl)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-(2,2,2-trifluoro-1-phenylethyl)benzamide?

The canonical SMILES for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-(2,2,2-trifluoro-1-phenylethyl)benzamide is C[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)NC(c3ccccc3)C(F)(F)F)cc(-c3ccccc3C#N)c2)o1.

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

The InChIKey is KZHDOLSYKBUZGC-VCHQGTEKSA-N. The full InChI is InChI=1S/C33H26F3N5O2/c1-32(38,19-21-10-4-2-5-11-21)31-41-40-30(43-31)26-17-24(27-15-9-8-14-23(27)20-37)16-25(18-26)29(42)39-28(33(34,35)36)22-12-6-3-7-13-22/h2-18,28H,19,38H2,1H3,(H,39,42)/t28?,32-/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-(2,2,2-trifluoro-1-phenylethyl)benzamide?

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-(2,2,2-trifluoro-1-phenylethyl)benzamide has a molecular weight of 581.60 g/mol, XLogP of 6.73, 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-(2,2,2-trifluoro-1-phenylethyl)benzamide is sourced from PubChem (CID 11527126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).