N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide

C29H28FN3O4 — CID 58522866

About N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide (PubChem CID 58522866) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide
• PubChem CID: 58522866
• Molecular Formula: C29H28FN3O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide
• SMILES: Cc1nccn1CC(=O)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H28FN3O4/c1-21-31-15-16-33(21)18-29(35)32-27(20-36-19-23-5-3-2-4-6-23)28(34)17-22-7-11-25(12-8-22)37-26-13-9-24(30)10-14-26/h2-16,27H,17-20H2,1H3,(H,32,35)/t27-/m0/s1
• InChIKey: WXDIBQFSJXNQJE-MHZLTWQESA-N
• XLogP: 4.64
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide?

The IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide (CID 58522866) is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide.

What is the SMILES notation for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide?

The canonical SMILES for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide is Cc1nccn1CC(=O)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.

What is the InChIKey of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide?

The InChIKey is WXDIBQFSJXNQJE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-21-31-15-16-33(21)18-29(35)32-27(20-36-19-23-5-3-2-4-6-23)28(34)17-22-7-11-25(12-8-22)37-26-13-9-24(30)10-14-26/h2-16,27H,17-20H2,1H3,(H,32,35)/t27-/m0/s1.

What are the key properties of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide?

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide has a molecular weight of 501.56 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide is sourced from PubChem (CID 58522866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).