[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H17F3N2O4 — CID 6213410

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)16-8-4-7-14(11-16)9-10-18(27)29-13-17(26)25-19(28)24-12-15-5-2-1-3-6-15/h1-11H,12-13H2,(H2,24,25,26,28)/b10-9+
InChIKeyJRXHOWBESLJXFC-MDZDMXLPSA-N
MW406.36 g/mol
LogP3.29
Rot. Bonds6

About [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 6213410) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID6213410
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)16-8-4-7-14(11-16)9-10-18(27)29-13-17(26)25-19(28)24-12-15-5-2-1-3-6-15/h1-11H,12-13H2,(H2,24,25,26,28)/b10-9+
InChIKeyJRXHOWBESLJXFC-MDZDMXLPSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 6213410) is [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is JRXHOWBESLJXFC-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)16-8-4-7-14(11-16)9-10-18(27)29-13-17(26)25-19(28)24-12-15-5-2-1-3-6-15/h1-11H,12-13H2,(H2,24,25,26,28)/b10-9+.
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 406.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6213410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).