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

C26H35F6NO3 — CID 91737892

IUPACundecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C26H35F6NO3/c1-2-3-4-5-6-7-8-9-10-17-36-24(35)19-13-15-33(16-14-19)23(34)21-18-20(25(27,28)29)11-12-22(21)26(30,31)32/h11-12,18-19H,2-10,13-17H2,1H3
InChIKeyAELXHBLKHCHVSF-UHFFFAOYSA-N
MW523.56 g/mol
LogP7.65
Rot. Bonds12

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

undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91737892) has the molecular formula C26H35F6NO3 and a molecular weight of 523.56 g/mol. Its IUPAC name is undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameundecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91737892
Molecular FormulaC26H35F6NO3
Molecular Weight523.56 g/mol
Exact Mass523.25
IUPAC Nameundecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C26H35F6NO3/c1-2-3-4-5-6-7-8-9-10-17-36-24(35)19-13-15-33(16-14-19)23(34)21-18-20(25(27,28)29)11-12-22(21)26(30,31)32/h11-12,18-19H,2-10,13-17H2,1H3
InChIKeyAELXHBLKHCHVSF-UHFFFAOYSA-N
XLogP7.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 57.65
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 undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91737892) is undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is AELXHBLKHCHVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F6NO3/c1-2-3-4-5-6-7-8-9-10-17-36-24(35)19-13-15-33(16-14-19)23(34)21-18-20(25(27,28)29)11-12-22(21)26(30,31)32/h11-12,18-19H,2-10,13-17H2,1H3.
What are the key properties of undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91737892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).