benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

C23H26F3NO3 — CID 58497107

IUPACbenzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCc1ccc([C@@H](CCCCC(=O)OCc2ccccc2)NC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C23H26F3NO3/c1-16-12-13-19(14-17(16)2)20(27-22(29)23(24,25)26)10-6-7-11-21(28)30-15-18-8-4-3-5-9-18/h3-5,8-9,12-14,20H,6-7,10-11,15H2,1-2H3,(H,27,29)/t20-/m1/s1
InChIKeyJIEVGQDMSAKJGC-HXUWFJFHSA-N
MW421.46 g/mol
LogP5.33
Rot. Bonds9

About benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 58497107) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namebenzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID58497107
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Namebenzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCc1ccc([C@@H](CCCCC(=O)OCc2ccccc2)NC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C23H26F3NO3/c1-16-12-13-19(14-17(16)2)20(27-22(29)23(24,25)26)10-6-7-11-21(28)30-15-18-8-4-3-5-9-18/h3-5,8-9,12-14,20H,6-7,10-11,15H2,1-2H3,(H,27,29)/t20-/m1/s1
InChIKeyJIEVGQDMSAKJGC-HXUWFJFHSA-N
XLogP5.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 58497107) is benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is Cc1ccc([C@@H](CCCCC(=O)OCc2ccccc2)NC(=O)C(F)(F)F)cc1C.
What is the InChIKey of benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is JIEVGQDMSAKJGC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-16-12-13-19(14-17(16)2)20(27-22(29)23(24,25)26)10-6-7-11-21(28)30-15-18-8-4-3-5-9-18/h3-5,8-9,12-14,20H,6-7,10-11,15H2,1-2H3,(H,27,29)/t20-/m1/s1.
What are the key properties of benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 421.46 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R)-6-(3,4-dimethylphenyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 58497107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).