decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C25H33F6NO3 — CID 91737891

IUPACdecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H33F6NO3/c1-2-3-4-5-6-7-8-9-16-35-23(34)18-12-14-32(15-13-18)22(33)20-17-19(24(26,27)28)10-11-21(20)25(29,30)31/h10-11,17-18H,2-9,12-16H2,1H3
InChIKeyOPMHEUNIEKWXQX-UHFFFAOYSA-N
MW509.53 g/mol
LogP7.26
Rot. Bonds11

About decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate

decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91737891) has the molecular formula C25H33F6NO3 and a molecular weight of 509.53 g/mol. Its IUPAC name is decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namedecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91737891
Molecular FormulaC25H33F6NO3
Molecular Weight509.53 g/mol
Exact Mass509.24
IUPAC Namedecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H33F6NO3/c1-2-3-4-5-6-7-8-9-16-35-23(34)18-12-14-32(15-13-18)22(33)20-17-19(24(26,27)28)10-11-21(20)25(29,30)31/h10-11,17-18H,2-9,12-16H2,1H3
InChIKeyOPMHEUNIEKWXQX-UHFFFAOYSA-N
XLogP7.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze decyl 1-[2,5-bis(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 decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91737891) is decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is OPMHEUNIEKWXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F6NO3/c1-2-3-4-5-6-7-8-9-16-35-23(34)18-12-14-32(15-13-18)22(33)20-17-19(24(26,27)28)10-11-21(20)25(29,30)31/h10-11,17-18H,2-9,12-16H2,1H3.
What are the key properties of decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 7.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91737891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).