ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate

C22H27F3N2O4 — CID 24817098

IUPACethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C22H27F3N2O4/c1-2-31-21(30)16-8-10-26(11-9-16)20(29)17-6-7-19(28)27(14-17)13-15-4-3-5-18(12-15)22(23,24)25/h3-5,12,16-17H,2,6-11,13-14H2,1H3
InChIKeyYSFOKUFZHKFDQY-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.25
Rot. Bonds5

About ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 24817098) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID24817098
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Nameethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C22H27F3N2O4/c1-2-31-21(30)16-8-10-26(11-9-16)20(29)17-6-7-19(28)27(14-17)13-15-4-3-5-18(12-15)22(23,24)25/h3-5,12,16-17H,2,6-11,13-14H2,1H3
InChIKeyYSFOKUFZHKFDQY-UHFFFAOYSA-N
XLogP3.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[3-(4-ethoxycarbonylpiperidine-1-carbonyl)benzoyl]piperidine-4-carboxylate
CID 1087322
Methyl 1-{[6-oxo-1-(3-phenylpropyl)-3-piperidinyl]carbonyl}-4-piperidinecarboxylate
CID 24790447
1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide
CID 24793871
5-{[4-(Methoxymethyl)-1-piperidinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-2-piperidinone
CID 24794332
6-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide
CID 24819450
Methyl 1-({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-4-piperidinecarboxylate
CID 24819508
N-(oxan-4-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24794041
1-(3-Fluorobenzyl)-5-(1,2-oxazinan-2-ylcarbonyl)-2-piperidinone
CID 24817232
Methyl 4-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}-4-oxobutanoate
CID 23724012
(1-(3-Methylbenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747358
5-[(4-Ethyl-1-piperazinyl)carbonyl]-1-[3-(trifluoromethyl)benzyl]-2-piperidinone
CID 24790489
Ethyl 4-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-1-piperazinecarboxylate
CID 24793146

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate (CID 24817098) is ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is YSFOKUFZHKFDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c1-2-31-21(30)16-8-10-26(11-9-16)20(29)17-6-7-19(28)27(14-17)13-15-4-3-5-18(12-15)22(23,24)25/h3-5,12,16-17H,2,6-11,13-14H2,1H3.
What are the key properties of ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 24817098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).