ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate

C23H27F3N2O5 — CID 45172286

IUPACethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC2(c3cccc(C(F)(F)F)c3)CC(=O)N(CC)C2=O)C1
InChIInChI=1S/C23H27F3N2O5/c1-3-28-19(30)13-22(21(28)32,16-8-5-9-17(11-16)23(24,25)26)12-18(29)27-10-6-7-15(14-27)20(31)33-4-2/h5,8-9,11,15H,3-4,6-7,10,12-14H2,1-2H3
InChIKeyMSJILSSRBPOGOE-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.91
Rot. Bonds6

About ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate (PubChem CID 45172286) has the molecular formula C23H27F3N2O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
PubChem CID45172286
Molecular FormulaC23H27F3N2O5
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC Nameethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC2(c3cccc(C(F)(F)F)c3)CC(=O)N(CC)C2=O)C1
InChIInChI=1S/C23H27F3N2O5/c1-3-28-19(30)13-22(21(28)32,16-8-5-9-17(11-16)23(24,25)26)12-18(29)27-10-6-7-15(14-27)20(31)33-4-2/h5,8-9,11,15H,3-4,6-7,10,12-14H2,1-2H3
InChIKeyMSJILSSRBPOGOE-UHFFFAOYSA-N
XLogP2.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate (CID 45172286) is ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CC2(c3cccc(C(F)(F)F)c3)CC(=O)N(CC)C2=O)C1.
What is the InChIKey of ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is MSJILSSRBPOGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5/c1-3-28-19(30)13-22(21(28)32,16-8-5-9-17(11-16)23(24,25)26)12-18(29)27-10-6-7-15(14-27)20(31)33-4-2/h5,8-9,11,15H,3-4,6-7,10,12-14H2,1-2H3.
What are the key properties of ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 45172286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).