2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide

C28H28ClFN4O2 — CID 139886382

About 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide

2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide (PubChem CID 139886382) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
• PubChem CID: 139886382
• Molecular Formula: C28H28ClFN4O2
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.19
• IUPAC Name: 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
• SMILES: O=C(Cc1nccn1Cc1ccc(F)cc1Cl)Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1
• InChI: InChI=1S/C28H28ClFN4O2/c29-25-16-23(30)9-8-22(25)19-34-15-14-32-27(34)17-28(36)33-24-10-6-20(7-11-24)12-13-31-18-26(35)21-4-2-1-3-5-21/h1-11,14-16,26,31,35H,12-13,17-19H2,(H,33,36)/t26-/m0/s1
• InChIKey: GMWKOIOLLVNBEL-SANMLTNESA-N
• XLogP: 4.77
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide?

The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide (CID 139886382) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide.

What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide?

The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide is O=C(Cc1nccn1Cc1ccc(F)cc1Cl)Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1.

What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide?

The InChIKey is GMWKOIOLLVNBEL-SANMLTNESA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c29-25-16-23(30)9-8-22(25)19-34-15-14-32-27(34)17-28(36)33-24-10-6-20(7-11-24)12-13-31-18-26(35)21-4-2-1-3-5-21/h1-11,14-16,26,31,35H,12-13,17-19H2,(H,33,36)/t26-/m0/s1.

What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide?

2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide has a molecular weight of 507.01 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 139886382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).