ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate

C16H20F3N3O5 — CID 55401908

IUPACethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N3O5/c1-2-26-15(25)11-5-3-4-7-22(11)13(23)10-27-14(24)9-21-8-6-12(20-21)16(17,18)19/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyNNEQQRGMUYJLPR-UHFFFAOYSA-N
MW391.35 g/mol
LogP1.39
Rot. Bonds6

About ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate

ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate (PubChem CID 55401908) has the molecular formula C16H20F3N3O5 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate
PubChem CID55401908
Molecular FormulaC16H20F3N3O5
Molecular Weight391.35 g/mol
Exact Mass391.14
IUPAC Nameethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COC(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N3O5/c1-2-26-15(25)11-5-3-4-7-22(11)13(23)10-27-14(24)9-21-8-6-12(20-21)16(17,18)19/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyNNEQQRGMUYJLPR-UHFFFAOYSA-N
XLogP1.39
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 116635996
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 60812044
ethyl (2R)-1-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]piperidine-2-carboxylate
CID 8653445
ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
CID 78991952
ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate
CID 55473443
ethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-2-carboxylate
CID 55397223
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-2-carboxylate
CID 75925786
ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate
CID 55402235
ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate
CID 59240234
ethyl 1-[2-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]oxyacetyl]piperidine-2-carboxylate
CID 55473641
1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 128993663
ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
CID 9345062

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate (CID 55401908) is ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)COC(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate?
The InChIKey is NNEQQRGMUYJLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O5/c1-2-26-15(25)11-5-3-4-7-22(11)13(23)10-27-14(24)9-21-8-6-12(20-21)16(17,18)19/h6,8,11H,2-5,7,9-10H2,1H3.
What are the key properties of ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate?
ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 55401908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).