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

C25H20F3NO3 — CID 2405218

IUPAC[2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20F3NO3/c26-25(27,28)21-13-7-8-18(16-21)14-15-23(31)32-17-22(30)29-24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,24H,17H2,(H,29,30)/b15-14+
InChIKeyZZVUMPSNSOBAME-CCEZHUSRSA-N
MW439.43 g/mol
LogP5.17
Rot. Bonds7

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

[2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 2405218) has the molecular formula C25H20F3NO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID2405218
Molecular FormulaC25H20F3NO3
Molecular Weight439.43 g/mol
Exact Mass439.14
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20F3NO3/c26-25(27,28)21-13-7-8-18(16-21)14-15-23(31)32-17-22(30)29-24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,24H,17H2,(H,29,30)/b15-14+
InChIKeyZZVUMPSNSOBAME-CCEZHUSRSA-N
XLogP5.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 2405218) is [2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ZZVUMPSNSOBAME-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H20F3NO3/c26-25(27,28)21-13-7-8-18(16-21)14-15-23(31)32-17-22(30)29-24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,24H,17H2,(H,29,30)/b15-14+.
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 439.43 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2405218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).