ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

C22H35F3N4O6 — CID 70073866

IUPACethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCN(C(=O)CN2CCN(CCC3CCNCC3)C2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N4O4.C2HF3O2/c1-2-28-19(26)17-6-11-22(12-7-17)18(25)15-24-14-13-23(20(24)27)10-5-16-3-8-21-9-4-16;3-2(4,5)1(6)7/h16-17,21H,2-15H2,1H3;(H,6,7)
InChIKeyHIMPMGCVIIMUSI-UHFFFAOYSA-N
MW508.54 g/mol
LogP1.55
Rot. Bonds7

About ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 70073866) has the molecular formula C22H35F3N4O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID70073866
Molecular FormulaC22H35F3N4O6
Molecular Weight508.54 g/mol
Exact Mass508.25
IUPAC Nameethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCN(C(=O)CN2CCN(CCC3CCNCC3)C2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N4O4.C2HF3O2/c1-2-28-19(26)17-6-11-22(12-7-17)18(25)15-24-14-13-23(20(24)27)10-5-16-3-8-21-9-4-16;3-2(4,5)1(6)7/h16-17,21H,2-15H2,1H3;(H,6,7)
InChIKeyHIMPMGCVIIMUSI-UHFFFAOYSA-N
XLogP1.55
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 70073866) is ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)C1CCN(C(=O)CN2CCN(CCC3CCNCC3)C2=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HIMPMGCVIIMUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4.C2HF3O2/c1-2-28-19(26)17-6-11-22(12-7-17)18(25)15-24-14-13-23(20(24)27)10-5-16-3-8-21-9-4-16;3-2(4,5)1(6)7/h16-17,21H,2-15H2,1H3;(H,6,7).
What are the key properties of ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 508.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70073866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).