pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate

C26H40F3NO3 — CID 91726445

IUPACpentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H40F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-33-24(31)21-30(2)25(32)22-18-15-16-19-23(22)26(27,28)29/h15-16,18-19H,3-14,17,20-21H2,1-2H3
InChIKeyYWZXSHHIBQBFGW-UHFFFAOYSA-N
MW471.60 g/mol
LogP7.41
Rot. Bonds17

About pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate

pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 91726445) has the molecular formula C26H40F3NO3 and a molecular weight of 471.60 g/mol. Its IUPAC name is pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namepentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID91726445
Molecular FormulaC26H40F3NO3
Molecular Weight471.60 g/mol
Exact Mass471.30
IUPAC Namepentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H40F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-33-24(31)21-30(2)25(32)22-18-15-16-19-23(22)26(27,28)29/h15-16,18-19H,3-14,17,20-21H2,1-2H3
InChIKeyYWZXSHHIBQBFGW-UHFFFAOYSA-N
XLogP7.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate 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 pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate (CID 91726445) is pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate is CCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is YWZXSHHIBQBFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-33-24(31)21-30(2)25(32)22-18-15-16-19-23(22)26(27,28)29/h15-16,18-19H,3-14,17,20-21H2,1-2H3.
What are the key properties of pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate?
pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 471.60 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-[methyl-[2-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 91726445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).