icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C34H53F4NO3 — CID 91744892

IUPACicosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C34H53F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-42-33(41)28-20-22-39(23-21-28)32(40)29-25-30(34(36,37)38)27-31(35)26-29/h25-28H,2-24H2,1H3
InChIKeyFIYHSLOAWXUZLW-UHFFFAOYSA-N
MW599.79 g/mol
LogP10.28
Rot. Bonds21

About icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91744892) has the molecular formula C34H53F4NO3 and a molecular weight of 599.79 g/mol. Its IUPAC name is icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameicosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91744892
Molecular FormulaC34H53F4NO3
Molecular Weight599.79 g/mol
Exact Mass599.40
IUPAC Nameicosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C34H53F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-42-33(41)28-20-22-39(23-21-28)32(40)29-25-30(34(36,37)38)27-31(35)26-29/h25-28H,2-24H2,1H3
InChIKeyFIYHSLOAWXUZLW-UHFFFAOYSA-N
XLogP10.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze icosyl 1-[3-fluoro-5-(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

Ethyl 1-[3-(4-ethoxycarbonylpiperidine-1-carbonyl)benzoyl]piperidine-4-carboxylate
CID 1087322
Ethyl 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041522
Ethyl 1-benzoylpiperidine-4-carboxylate
CID 735824
Ethyl 1-(4-methylbenzoyl)piperidine-4-carboxylate
CID 779703
Ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate
CID 46947947
Ethyl 1-[(2-fluorophenyl)carbonyl]piperidine-4-carboxylate
CID 872084
Ethyl 1-[(3-fluorophenyl)carbonyl]piperidine-4-carboxylate
CID 740877
Ethyl 1-(3-methylbenzoyl)piperidine-4-carboxylate
CID 779630
Ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate
CID 46942874
Ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate
CID 46948000
Ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate
CID 46948205
Ethyl 1-(3,5-difluorobenzoyl)azepane-4-carboxylate
CID 49786312

Frequently Asked Questions

What is the IUPAC name of icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91744892) is icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is FIYHSLOAWXUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-42-33(41)28-20-22-39(23-21-28)32(40)29-25-30(34(36,37)38)27-31(35)26-29/h25-28H,2-24H2,1H3.
What are the key properties of icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 599.79 g/mol, XLogP of 10.28, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91744892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).