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

C25H38F3NO3 — CID 91726520

IUPACtetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-32-23(30)17-18-29-24(31)21-15-14-16-22(20-21)25(26,27)28/h14-16,20H,2-13,17-19H2,1H3,(H,29,31)
InChIKeyKGKPYYSKXZMVDE-UHFFFAOYSA-N
MW457.58 g/mol
LogP7.07
Rot. Bonds17

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

tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726520) has the molecular formula C25H38F3NO3 and a molecular weight of 457.58 g/mol. Its IUPAC name is tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nametetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726520
Molecular FormulaC25H38F3NO3
Molecular Weight457.58 g/mol
Exact Mass457.28
IUPAC Nametetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-32-23(30)17-18-29-24(31)21-15-14-16-22(20-21)25(26,27)28/h14-16,20H,2-13,17-19H2,1H3,(H,29,31)
InChIKeyKGKPYYSKXZMVDE-UHFFFAOYSA-N
XLogP7.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 57.07
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 tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726520) is tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is KGKPYYSKXZMVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-32-23(30)17-18-29-24(31)21-15-14-16-22(20-21)25(26,27)28/h14-16,20H,2-13,17-19H2,1H3,(H,29,31).
What are the key properties of tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 457.58 g/mol, XLogP of 7.07, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).