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

C29H41F6NO3 — CID 91744035

IUPACtetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C29H41F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-39-27(38)22-16-18-36(19-17-22)26(37)24-21-23(28(30,31)32)14-15-25(24)29(33,34)35/h14-15,21-22H,2-13,16-20H2,1H3
InChIKeyOYYQPIDZWHFSNW-UHFFFAOYSA-N
MW565.64 g/mol
LogP8.82
Rot. Bonds15

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

tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91744035) has the molecular formula C29H41F6NO3 and a molecular weight of 565.64 g/mol. Its IUPAC name is tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91744035
Molecular FormulaC29H41F6NO3
Molecular Weight565.64 g/mol
Exact Mass565.30
IUPAC Nametetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C29H41F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-39-27(38)22-16-18-36(19-17-22)26(37)24-21-23(28(30,31)32)14-15-25(24)29(33,34)35/h14-15,21-22H,2-13,16-20H2,1H3
InChIKeyOYYQPIDZWHFSNW-UHFFFAOYSA-N
XLogP8.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 58.82
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 tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91744035) is tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is OYYQPIDZWHFSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-39-27(38)22-16-18-36(19-17-22)26(37)24-21-23(28(30,31)32)14-15-25(24)29(33,34)35/h14-15,21-22H,2-13,16-20H2,1H3.
What are the key properties of tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 565.64 g/mol, XLogP of 8.82, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91744035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).