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

C19H24F3NO3 — CID 91726388

IUPACpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H24F3NO3/c1-2-3-6-13-26-18(25)14-9-11-23(12-10-14)17(24)15-7-4-5-8-16(15)19(20,21)22/h4-5,7-8,14H,2-3,6,9-13H2,1H3
InChIKeySJBXJZGVBHHLSR-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.29
Rot. Bonds6

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

pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91726388) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namepentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91726388
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Namepentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H24F3NO3/c1-2-3-6-13-26-18(25)14-9-11-23(12-10-14)17(24)15-7-4-5-8-16(15)19(20,21)22/h4-5,7-8,14H,2-3,6,9-13H2,1H3
InChIKeySJBXJZGVBHHLSR-UHFFFAOYSA-N
XLogP4.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl 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 pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91726388) is pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is SJBXJZGVBHHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-2-3-6-13-26-18(25)14-9-11-23(12-10-14)17(24)15-7-4-5-8-16(15)19(20,21)22/h4-5,7-8,14H,2-3,6,9-13H2,1H3.
What are the key properties of pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91726388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).