methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate

C23H27F3N2O3 — CID 14209821

IUPACmethyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)CCNCCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H27F3N2O3/c1-31-22(30)12-9-17-7-10-20(11-8-17)28-21(29)13-15-27-14-3-5-18-4-2-6-19(16-18)23(24,25)26/h2,4,6-8,10-11,16,27H,3,5,9,12-15H2,1H3,(H,28,29)
InChIKeyAXYMDXZFJWATKW-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.36
Rot. Bonds11

About methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate

methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate (PubChem CID 14209821) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate
PubChem CID14209821
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Namemethyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)CCNCCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H27F3N2O3/c1-31-22(30)12-9-17-7-10-20(11-8-17)28-21(29)13-15-27-14-3-5-18-4-2-6-19(16-18)23(24,25)26/h2,4,6-8,10-11,16,27H,3,5,9,12-15H2,1H3,(H,28,29)
InChIKeyAXYMDXZFJWATKW-UHFFFAOYSA-N
XLogP4.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate (CID 14209821) is methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate is COC(=O)CCc1ccc(NC(=O)CCNCCCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate?
The InChIKey is AXYMDXZFJWATKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-31-22(30)12-9-17-7-10-20(11-8-17)28-21(29)13-15-27-14-3-5-18-4-2-6-19(16-18)23(24,25)26/h2,4,6-8,10-11,16,27H,3,5,9,12-15H2,1H3,(H,28,29).
What are the key properties of methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate?
methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate has a molecular weight of 436.47 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[3-[3-(trifluoromethyl)phenyl]propylamino]propanoylamino]phenyl]propanoate is sourced from PubChem (CID 14209821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).