ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate

C20H24F3N3O5 — CID 47085715

IUPACethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CN1CCN(CC)C(=O)C1=O
InChIInChI=1S/C20H24F3N3O5/c1-3-24-9-10-25(19(30)18(24)29)12-16(27)26(13-17(28)31-4-2)11-14-5-7-15(8-6-14)20(21,22)23/h5-8H,3-4,9-13H2,1-2H3
InChIKeySAKONPMKXQQRDN-UHFFFAOYSA-N
MW443.42 g/mol
LogP1.29
Rot. Bonds8

About ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate

ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate (PubChem CID 47085715) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
PubChem CID47085715
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Nameethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CN1CCN(CC)C(=O)C1=O
InChIInChI=1S/C20H24F3N3O5/c1-3-24-9-10-25(19(30)18(24)29)12-16(27)26(13-17(28)31-4-2)11-14-5-7-15(8-6-14)20(21,22)23/h5-8H,3-4,9-13H2,1-2H3
InChIKeySAKONPMKXQQRDN-UHFFFAOYSA-N
XLogP1.29
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate (CID 47085715) is ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CN1CCN(CC)C(=O)C1=O.
What is the InChIKey of ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate?
The InChIKey is SAKONPMKXQQRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O5/c1-3-24-9-10-25(19(30)18(24)29)12-16(27)26(13-17(28)31-4-2)11-14-5-7-15(8-6-14)20(21,22)23/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate?
ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate has a molecular weight of 443.42 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 47085715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).