N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride

C28H29Cl2F3N4O2 — CID 18319850

About N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride

N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride (PubChem CID 18319850) has the molecular formula C28H29Cl2F3N4O2 and a molecular weight of 581.47 g/mol. Its IUPAC name is N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride
• PubChem CID: 18319850
• Molecular Formula: C28H29Cl2F3N4O2
• Molecular Weight: 581.47 g/mol
• Exact Mass: 580.16
• IUPAC Name: N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride
• SMILES: Cl.Cl.O=C(Cc1nccn1Cc1cc(F)c(F)c(F)c1)Nc1ccc(CCNCC(O)c2ccccc2)cc1
• InChI: InChI=1S/C28H27F3N4O2.2ClH/c29-23-14-20(15-24(30)28(23)31)18-35-13-12-33-26(35)16-27(37)34-22-8-6-19(7-9-22)10-11-32-17-25(36)21-4-2-1-3-5-21;;/h1-9,12-15,25,32,36H,10-11,16-18H2,(H,34,37);2*1H
• InChIKey: PSESTVQZZFKAKF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride?

The IUPAC name of N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride (CID 18319850) is N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride.

What is the SMILES notation for N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride?

The canonical SMILES for N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride is Cl.Cl.O=C(Cc1nccn1Cc1cc(F)c(F)c(F)c1)Nc1ccc(CCNCC(O)c2ccccc2)cc1.

What is the InChIKey of N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride?

The InChIKey is PSESTVQZZFKAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2.2ClH/c29-23-14-20(15-24(30)28(23)31)18-35-13-12-33-26(35)16-27(37)34-22-8-6-19(7-9-22)10-11-32-17-25(36)21-4-2-1-3-5-21;;/h1-9,12-15,25,32,36H,10-11,16-18H2,(H,34,37);2*1H.

What are the key properties of N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride?

N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride has a molecular weight of 581.47 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-[1-[(3,4,5-trifluorophenyl)methyl]imidazol-2-yl]acetamide;dihydrochloride is sourced from PubChem (CID 18319850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).