ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C24H30F3NO3 — CID 42525447

IUPACethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C24H30F3NO3/c1-2-31-22(30)23(17-19-10-6-7-11-20(19)24(25,26)27)12-14-28(15-13-23)21(29)16-18-8-4-3-5-9-18/h6-8,10-11H,2-5,9,12-17H2,1H3
InChIKeyRNNKXSLKYLXQLE-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.31
Rot. Bonds6

About ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 42525447) has the molecular formula C24H30F3NO3 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID42525447
Molecular FormulaC24H30F3NO3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Nameethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C24H30F3NO3/c1-2-31-22(30)23(17-19-10-6-7-11-20(19)24(25,26)27)12-14-28(15-13-23)21(29)16-18-8-4-3-5-9-18/h6-8,10-11H,2-5,9,12-17H2,1H3
InChIKeyRNNKXSLKYLXQLE-UHFFFAOYSA-N
XLogP5.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 42525447) is ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)CC2=CCCCC2)CC1.
What is the InChIKey of ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is RNNKXSLKYLXQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO3/c1-2-31-22(30)23(17-19-10-6-7-11-20(19)24(25,26)27)12-14-28(15-13-23)21(29)16-18-8-4-3-5-9-18/h6-8,10-11H,2-5,9,12-17H2,1H3.
What are the key properties of ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(cyclohexen-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42525447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).