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

C22H27F3N2O4 — CID 42244478

IUPACethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)CN2CCCC2=O)CC1
InChIInChI=1S/C22H27F3N2O4/c1-2-31-20(30)21(14-16-6-3-4-7-17(16)22(23,24)25)9-12-26(13-10-21)19(29)15-27-11-5-8-18(27)28/h3-4,6-7H,2,5,8-15H2,1H3
InChIKeyVJGFCEVYRSXFHJ-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.04
Rot. Bonds6

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

ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 42244478) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID42244478
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Nameethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)CN2CCCC2=O)CC1
InChIInChI=1S/C22H27F3N2O4/c1-2-31-20(30)21(14-16-6-3-4-7-17(16)22(23,24)25)9-12-26(13-10-21)19(29)15-27-11-5-8-18(27)28/h3-4,6-7H,2,5,8-15H2,1H3
InChIKeyVJGFCEVYRSXFHJ-UHFFFAOYSA-N
XLogP3.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 42244478) is ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)CN2CCCC2=O)CC1.
What is the InChIKey of ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is VJGFCEVYRSXFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c1-2-31-20(30)21(14-16-6-3-4-7-17(16)22(23,24)25)9-12-26(13-10-21)19(29)15-27-11-5-8-18(27)28/h3-4,6-7H,2,5,8-15H2,1H3.
What are the key properties of ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42244478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).