heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C21H28F3NO3 — CID 91726455

IUPACheptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H28F3NO3/c1-2-3-4-5-8-15-28-20(27)16-11-13-25(14-12-16)19(26)17-9-6-7-10-18(17)21(22,23)24/h6-7,9-10,16H,2-5,8,11-15H2,1H3
InChIKeyAPGMWSDFUGVVPS-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.07
Rot. Bonds8

About heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91726455) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91726455
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Nameheptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H28F3NO3/c1-2-3-4-5-8-15-28-20(27)16-11-13-25(14-12-16)19(26)17-9-6-7-10-18(17)21(22,23)24/h6-7,9-10,16H,2-5,8,11-15H2,1H3
InChIKeyAPGMWSDFUGVVPS-UHFFFAOYSA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 1-[2-(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

Frequently Asked Questions

What is the IUPAC name of heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91726455) is heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is APGMWSDFUGVVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO3/c1-2-3-4-5-8-15-28-20(27)16-11-13-25(14-12-16)19(26)17-9-6-7-10-18(17)21(22,23)24/h6-7,9-10,16H,2-5,8,11-15H2,1H3.
What are the key properties of heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91726455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).