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

C20H26F3NO3 — CID 91726417

IUPAC4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCC(C)CCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H26F3NO3/c1-14(2)6-5-13-27-19(26)15-9-11-24(12-10-15)18(25)16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3
InChIKeyAGMZJPQJERAYQX-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.54
Rot. Bonds6

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

4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91726417) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91726417
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCC(C)CCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H26F3NO3/c1-14(2)6-5-13-27-19(26)15-9-11-24(12-10-15)18(25)16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3
InChIKeyAGMZJPQJERAYQX-UHFFFAOYSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of 4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91726417) is 4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for 4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CC(C)CCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is AGMZJPQJERAYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO3/c1-14(2)6-5-13-27-19(26)15-9-11-24(12-10-15)18(25)16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3.
What are the key properties of 4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 385.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91726417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).