pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate

C26H40F3NO3 — CID 91726521

IUPACpentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-33-24(31)18-19-30-25(32)22-16-15-17-23(21-22)26(27,28)29/h15-17,21H,2-14,18-20H2,1H3,(H,30,32)
InChIKeyUZSRVXIDJBYBOZ-UHFFFAOYSA-N
MW471.60 g/mol
LogP7.46
Rot. Bonds18

About pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate

pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726521) has the molecular formula C26H40F3NO3 and a molecular weight of 471.60 g/mol. Its IUPAC name is pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namepentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726521
Molecular FormulaC26H40F3NO3
Molecular Weight471.60 g/mol
Exact Mass471.30
IUPAC Namepentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-33-24(31)18-19-30-25(32)22-16-15-17-23(21-22)26(27,28)29/h15-17,21H,2-14,18-20H2,1H3,(H,30,32)
InChIKeyUZSRVXIDJBYBOZ-UHFFFAOYSA-N
XLogP7.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.46
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 pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726521) is pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is UZSRVXIDJBYBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-33-24(31)18-19-30-25(32)22-16-15-17-23(21-22)26(27,28)29/h15-17,21H,2-14,18-20H2,1H3,(H,30,32).
What are the key properties of pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 471.60 g/mol, XLogP of 7.46, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).