decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate

C21H29F4NO3 — CID 91737214

IUPACdecyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H29F4NO3/c1-3-4-5-6-7-8-9-10-13-29-20(28)15(2)26-19(27)17-14-16(21(23,24)25)11-12-18(17)22/h11-12,14-15H,3-10,13H2,1-2H3,(H,26,27)
InChIKeyWTOGYXVDBNBNSD-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.65
Rot. Bonds12

About decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate

decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91737214) has the molecular formula C21H29F4NO3 and a molecular weight of 419.46 g/mol. Its IUPAC name is decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namedecyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91737214
Molecular FormulaC21H29F4NO3
Molecular Weight419.46 g/mol
Exact Mass419.21
IUPAC Namedecyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H29F4NO3/c1-3-4-5-6-7-8-9-10-13-29-20(28)15(2)26-19(27)17-14-16(21(23,24)25)11-12-18(17)22/h11-12,14-15H,3-10,13H2,1-2H3,(H,26,27)
InChIKeyWTOGYXVDBNBNSD-UHFFFAOYSA-N
XLogP5.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.65
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 decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate (CID 91737214) is decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is WTOGYXVDBNBNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F4NO3/c1-3-4-5-6-7-8-9-10-13-29-20(28)15(2)26-19(27)17-14-16(21(23,24)25)11-12-18(17)22/h11-12,14-15H,3-10,13H2,1-2H3,(H,26,27).
What are the key properties of decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 419.46 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91737214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).