(2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride

C₃₄H₄₃ClFN₅O₃ — CID 155518886

About (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride

(2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride (PubChem CID 155518886) has the molecular formula C₃₄H₄₃ClFN₅O₃ and a molecular weight of 624.20 g/mol. Its IUPAC name is (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride
• PubChem CID: 155518886
• Molecular Formula: C₃₄H₄₃ClFN₅O₃
• Molecular Weight: 624.20 g/mol
• Exact Mass: 623.30
• IUPAC Name: (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride
• SMILES: CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCCc2ccc(F)cc2)nn1.Cl
• InChI: InChI=1S/C34H42FN5O3.ClH/c1-25(2)19-22-42-32-12-5-3-9-29(32)30-10-4-6-13-33(30)43-24-28-23-40(39-38-28)31(11-7-8-20-36)34(41)37-21-18-26-14-16-27(35)17-15-26;/h3-6,9-10,12-17,23,25,31H,7-8,11,18-22,24,36H2,1-2H3,(H,37,41);1H/t31-;/m1./s1
• InChIKey: MZBSJHWLMVDUDO-JSSVAETHSA-N
• XLogP: 6.54
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.20
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride?

The IUPAC name of (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride (CID 155518886) is (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride.

What is the SMILES notation for (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride?

The canonical SMILES for (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCCc2ccc(F)cc2)nn1.Cl.

What is the InChIKey of (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride?

The InChIKey is MZBSJHWLMVDUDO-JSSVAETHSA-N. The full InChI is InChI=1S/C34H42FN5O3.ClH/c1-25(2)19-22-42-32-12-5-3-9-29(32)30-10-4-6-13-33(30)43-24-28-23-40(39-38-28)31(11-7-8-20-36)34(41)37-21-18-26-14-16-27(35)17-15-26;/h3-6,9-10,12-17,23,25,31H,7-8,11,18-22,24,36H2,1-2H3,(H,37,41);1H/t31-;/m1./s1.

What are the key properties of (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride?

(2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride has a molecular weight of 624.20 g/mol, XLogP of 6.54, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride is sourced from PubChem (CID 155518886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155518886 — identifiers, structure, computed properties (public domain)

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