ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate

C19H24F3NO3 — CID 42691423

IUPACethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H24F3NO3/c1-2-26-18(25)8-7-17(24)23-11-9-15(10-12-23)13-14-3-5-16(6-4-14)19(20,21)22/h3-6,15H,2,7-13H2,1H3
InChIKeyINQHPRRQPLPUIQ-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.83
Rot. Bonds6

About ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate

ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate (PubChem CID 42691423) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate
PubChem CID42691423
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Nameethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H24F3NO3/c1-2-26-18(25)8-7-17(24)23-11-9-15(10-12-23)13-14-3-5-16(6-4-14)19(20,21)22/h3-6,15H,2,7-13H2,1H3
InChIKeyINQHPRRQPLPUIQ-UHFFFAOYSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
Ethyl 1-(3-phenyl-2-propen-1-yl)-4-piperidinecarboxylate
CID 782814
Ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxylate
CID 756675
Methyl 1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxylate
CID 756685
ethyl 1-((2E)-3-phenylprop-2-enoyl)piperidine-4-carboxylate
CID 802440
Methyl 1-cinnamoyl-4-piperidinecarboxylate
CID 884058
methyl 1-((2Z)-2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate
CID 5646504
Ethyl 1-(cyclobutylcarbonyl)-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16191141
Ethyl 1-(biphenyl-4-ylacetyl)piperidine-4-carboxylate
CID 1153571
Ethyl 1-(2-methyl-3-phenylacryloyl)-4-piperidinecarboxylate
CID 2162758
ethyl 4-(3-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylate
CID 16189993
ethyl 1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 1322572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate (CID 42691423) is ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate is CCOC(=O)CCC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate?
The InChIKey is INQHPRRQPLPUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-2-26-18(25)8-7-17(24)23-11-9-15(10-12-23)13-14-3-5-16(6-4-14)19(20,21)22/h3-6,15H,2,7-13H2,1H3.
What are the key properties of ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate?
ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate has a molecular weight of 371.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 42691423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).