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

C22H32F3NO3 — CID 91726488

IUPACundecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H32F3NO3/c1-2-3-4-5-6-7-8-9-10-16-29-20(27)14-15-26-21(28)18-12-11-13-19(17-18)22(23,24)25/h11-13,17H,2-10,14-16H2,1H3,(H,26,28)
InChIKeyYVHOANIZTZSQHA-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.90
Rot. Bonds14

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

undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726488) has the molecular formula C22H32F3NO3 and a molecular weight of 415.50 g/mol. Its IUPAC name is undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameundecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726488
Molecular FormulaC22H32F3NO3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Nameundecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H32F3NO3/c1-2-3-4-5-6-7-8-9-10-16-29-20(27)14-15-26-21(28)18-12-11-13-19(17-18)22(23,24)25/h11-13,17H,2-10,14-16H2,1H3,(H,26,28)
InChIKeyYVHOANIZTZSQHA-UHFFFAOYSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.90
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 undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726488) is undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is YVHOANIZTZSQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO3/c1-2-3-4-5-6-7-8-9-10-16-29-20(27)14-15-26-21(28)18-12-11-13-19(17-18)22(23,24)25/h11-13,17H,2-10,14-16H2,1H3,(H,26,28).
What are the key properties of undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 415.50 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).