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

C34H41ClF3N5O3 — CID 155555161

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

(2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride (PubChem CID 155555161) has the molecular formula C34H41ClF3N5O3 and a molecular weight of 660.18 g/mol. Its IUPAC name is (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride
• PubChem CID: 155555161
• Molecular Formula: C34H41ClF3N5O3
• Molecular Weight: 660.18 g/mol
• Exact Mass: 659.29
• IUPAC Name: (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride
• SMILES: CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCc2ccc(C(F)(F)F)cc2)nn1.Cl
• InChI: InChI=1S/C34H40F3N5O3.ClH/c1-24(2)18-20-44-31-12-5-3-9-28(31)29-10-4-6-13-32(29)45-23-27-22-42(41-40-27)30(11-7-8-19-38)33(43)39-21-25-14-16-26(17-15-25)34(35,36)37;/h3-6,9-10,12-17,22,24,30H,7-8,11,18-21,23,38H2,1-2H3,(H,39,43);1H/t30-;/m1./s1
• InChIKey: AMIRAYYEHCRLNU-VNUFCWELSA-N
• XLogP: 7.38
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.18
LogP ≤ 5	7.38
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-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride?

The IUPAC name of (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride (CID 155555161) is (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride.

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

The canonical SMILES for (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCc2ccc(C(F)(F)F)cc2)nn1.Cl.

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

The InChIKey is AMIRAYYEHCRLNU-VNUFCWELSA-N. The full InChI is InChI=1S/C34H40F3N5O3.ClH/c1-24(2)18-20-44-31-12-5-3-9-28(31)29-10-4-6-13-32(29)45-23-27-22-42(41-40-27)30(11-7-8-19-38)33(43)39-21-25-14-16-26(17-15-25)34(35,36)37;/h3-6,9-10,12-17,22,24,30H,7-8,11,18-21,23,38H2,1-2H3,(H,39,43);1H/t30-;/m1./s1.

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

(2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride has a molecular weight of 660.18 g/mol, XLogP of 7.38, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide;hydrochloride is sourced from PubChem (CID 155555161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).