2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride

C28H30Cl2F2N4O2 — CID 139886347

About 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride

2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride (PubChem CID 139886347) has the molecular formula C28H30Cl2F2N4O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
• PubChem CID: 139886347
• Molecular Formula: C28H30Cl2F2N4O2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 562.17
• IUPAC Name: 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
• SMILES: Cl.Cl.O=C(Cc1nccn1Cc1c(F)cccc1F)Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1
• InChI: InChI=1S/C28H28F2N4O2.2ClH/c29-24-7-4-8-25(30)23(24)19-34-16-15-32-27(34)17-28(36)33-22-11-9-20(10-12-22)13-14-31-18-26(35)21-5-2-1-3-6-21;;/h1-12,15-16,26,31,35H,13-14,17-19H2,(H,33,36);2*1H/t26-;;/m0../s1
• InChIKey: BAEYKZDWHFBIKB-ROPHLPQBSA-N
• XLogP: 5.10
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	5.10
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-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride?

The IUPAC name of 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride (CID 139886347) is 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride.

What is the SMILES notation for 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride?

The canonical SMILES for 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride is Cl.Cl.O=C(Cc1nccn1Cc1c(F)cccc1F)Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1.

What is the InChIKey of 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride?

The InChIKey is BAEYKZDWHFBIKB-ROPHLPQBSA-N. The full InChI is InChI=1S/C28H28F2N4O2.2ClH/c29-24-7-4-8-25(30)23(24)19-34-16-15-32-27(34)17-28(36)33-22-11-9-20(10-12-22)13-14-31-18-26(35)21-5-2-1-3-6-21;;/h1-12,15-16,26,31,35H,13-14,17-19H2,(H,33,36);2*1H/t26-;;/m0../s1.

What are the key properties of 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride?

2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride has a molecular weight of 563.48 g/mol, XLogP of 5.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,6-difluorophenyl)methyl]imidazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 139886347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).