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

C28H39F6NO3 — CID 91744034

IUPACtridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H39F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-38-26(37)21-15-17-35(18-16-21)25(36)23-20-22(27(29,30)31)13-14-24(23)28(32,33)34/h13-14,20-21H,2-12,15-19H2,1H3
InChIKeyICUZSKIKZLWAML-UHFFFAOYSA-N
MW551.61 g/mol
LogP8.43
Rot. Bonds14

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

tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91744034) has the molecular formula C28H39F6NO3 and a molecular weight of 551.61 g/mol. Its IUPAC name is tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91744034
Molecular FormulaC28H39F6NO3
Molecular Weight551.61 g/mol
Exact Mass551.28
IUPAC Nametridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H39F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-38-26(37)21-15-17-35(18-16-21)25(36)23-20-22(27(29,30)31)13-14-24(23)28(32,33)34/h13-14,20-21H,2-12,15-19H2,1H3
InChIKeyICUZSKIKZLWAML-UHFFFAOYSA-N
XLogP8.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 58.43
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 tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91744034) is tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is ICUZSKIKZLWAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-38-26(37)21-15-17-35(18-16-21)25(36)23-20-22(27(29,30)31)13-14-24(23)28(32,33)34/h13-14,20-21H,2-12,15-19H2,1H3.
What are the key properties of tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 551.61 g/mol, XLogP of 8.43, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91744034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).