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

C29H43F4NO3 — CID 91731540

IUPACpentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-37-28(36)23-17-19-34(20-18-23)27(35)25-16-15-24(30)22-26(25)29(31,32)33/h15-16,22-23H,2-14,17-21H2,1H3
InChIKeyYTMZGBLFUUWQJY-UHFFFAOYSA-N
MW529.66 g/mol
LogP8.33
Rot. Bonds16

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

pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91731540) has the molecular formula C29H43F4NO3 and a molecular weight of 529.66 g/mol. Its IUPAC name is pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namepentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91731540
Molecular FormulaC29H43F4NO3
Molecular Weight529.66 g/mol
Exact Mass529.32
IUPAC Namepentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-37-28(36)23-17-19-34(20-18-23)27(35)25-16-15-24(30)22-26(25)29(31,32)33/h15-16,22-23H,2-14,17-21H2,1H3
InChIKeyYTMZGBLFUUWQJY-UHFFFAOYSA-N
XLogP8.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
butyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 91717484
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate
CID 91717479
decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731474
butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 91737604
icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731428
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955

Frequently Asked Questions

What is the IUPAC name of pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91731540) is pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is YTMZGBLFUUWQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-37-28(36)23-17-19-34(20-18-23)27(35)25-16-15-24(30)22-26(25)29(31,32)33/h15-16,22-23H,2-14,17-21H2,1H3.
What are the key properties of pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91731540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).