tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C27H39F4NO3 — CID 91741958

IUPACtridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C27H39F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-20-35-26(34)21-16-18-32(19-17-21)25(33)22-14-13-15-23(24(22)28)27(29,30)31/h13-15,21H,2-12,16-20H2,1H3
InChIKeyVYJVGNJPRBRFND-UHFFFAOYSA-N
MW501.61 g/mol
LogP7.55
Rot. Bonds14

About tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91741958) has the molecular formula C27H39F4NO3 and a molecular weight of 501.61 g/mol. Its IUPAC name is tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91741958
Molecular FormulaC27H39F4NO3
Molecular Weight501.61 g/mol
Exact Mass501.29
IUPAC Nametridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C27H39F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-20-35-26(34)21-16-18-32(19-17-21)25(33)22-14-13-15-23(24(22)28)27(29,30)31/h13-15,21H,2-12,16-20H2,1H3
InChIKeyVYJVGNJPRBRFND-UHFFFAOYSA-N
XLogP7.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731474
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
tetradecyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91742565
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532722

Frequently Asked Questions

What is the IUPAC name of tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91741958) is tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is VYJVGNJPRBRFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-20-35-26(34)21-16-18-32(19-17-21)25(33)22-14-13-15-23(24(22)28)27(29,30)31/h13-15,21H,2-12,16-20H2,1H3.
What are the key properties of tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 7.55, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91741958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).