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

C21H30F3NO3 — CID 91726456

IUPACdecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H30F3NO3/c1-2-3-4-5-6-7-8-9-15-28-19(26)13-14-25-20(27)17-11-10-12-18(16-17)21(22,23)24/h10-12,16H,2-9,13-15H2,1H3,(H,25,27)
InChIKeySLTRGONNPNBSKM-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.51
Rot. Bonds13

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

decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726456) has the molecular formula C21H30F3NO3 and a molecular weight of 401.47 g/mol. Its IUPAC name is decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namedecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726456
Molecular FormulaC21H30F3NO3
Molecular Weight401.47 g/mol
Exact Mass401.22
IUPAC Namedecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H30F3NO3/c1-2-3-4-5-6-7-8-9-15-28-19(26)13-14-25-20(27)17-11-10-12-18(16-17)21(22,23)24/h10-12,16H,2-9,13-15H2,1H3,(H,25,27)
InChIKeySLTRGONNPNBSKM-UHFFFAOYSA-N
XLogP5.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726456) is decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is SLTRGONNPNBSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO3/c1-2-3-4-5-6-7-8-9-15-28-19(26)13-14-25-20(27)17-11-10-12-18(16-17)21(22,23)24/h10-12,16H,2-9,13-15H2,1H3,(H,25,27).
What are the key properties of decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 401.47 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).