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

C20H26F3NO3 — CID 91726419

IUPAChexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H26F3NO3/c1-2-3-4-7-14-27-19(26)15-10-12-24(13-11-15)18(25)16-8-5-6-9-17(16)20(21,22)23/h5-6,8-9,15H,2-4,7,10-14H2,1H3
InChIKeyYYGMGLKYKPOUGD-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.68
Rot. Bonds7

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

hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91726419) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namehexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91726419
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Namehexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H26F3NO3/c1-2-3-4-7-14-27-19(26)15-10-12-24(13-11-15)18(25)16-8-5-6-9-17(16)20(21,22)23/h5-6,8-9,15H,2-4,7,10-14H2,1H3
InChIKeyYYGMGLKYKPOUGD-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.68
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 hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91726419) is hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is YYGMGLKYKPOUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO3/c1-2-3-4-7-14-27-19(26)15-10-12-24(13-11-15)18(25)16-8-5-6-9-17(16)20(21,22)23/h5-6,8-9,15H,2-4,7,10-14H2,1H3.
What are the key properties of hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 385.43 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91726419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).