ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate

C16H22F3N3O5 — CID 126854968

IUPACethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C16H22F3N3O5/c1-2-27-14(25)4-3-12(23)20-7-5-11(6-8-20)21-9-13(24)22(15(21)26)10-16(17,18)19/h11H,2-10H2,1H3
InChIKeyYODROQUQQGSNFN-UHFFFAOYSA-N
MW393.36 g/mol
LogP1.15
Rot. Bonds6

About ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 126854968) has the molecular formula C16H22F3N3O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID126854968
Molecular FormulaC16H22F3N3O5
Molecular Weight393.36 g/mol
Exact Mass393.15
IUPAC Nameethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C16H22F3N3O5/c1-2-27-14(25)4-3-12(23)20-7-5-11(6-8-20)21-9-13(24)22(15(21)26)10-16(17,18)19/h11H,2-10H2,1H3
InChIKeyYODROQUQQGSNFN-UHFFFAOYSA-N
XLogP1.15
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate (CID 126854968) is ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1.
What is the InChIKey of ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is YODROQUQQGSNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O5/c1-2-27-14(25)4-3-12(23)20-7-5-11(6-8-20)21-9-13(24)22(15(21)26)10-16(17,18)19/h11H,2-10H2,1H3.
What are the key properties of ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 393.36 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2,4-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 126854968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).