[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C22H20F4N2O4 — CID 2516522

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C22H20F4N2O4/c23-17-5-1-15(2-6-17)3-8-21(30)32-14-20(29)27-18-13-16(22(24,25)26)4-7-19(18)28-9-11-31-12-10-28/h1-8,13H,9-12,14H2,(H,27,29)/b8-3+
InChIKeyVJOLDPDJEOPQEJ-FPYGCLRLSA-N
MW452.40 g/mol
LogP3.88
Rot. Bonds6

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2516522) has the molecular formula C22H20F4N2O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2516522
Molecular FormulaC22H20F4N2O4
Molecular Weight452.40 g/mol
Exact Mass452.14
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C22H20F4N2O4/c23-17-5-1-15(2-6-17)3-8-21(30)32-14-20(29)27-18-13-16(22(24,25)26)4-7-19(18)28-9-11-31-12-10-28/h1-8,13H,9-12,14H2,(H,27,29)/b8-3+
InChIKeyVJOLDPDJEOPQEJ-FPYGCLRLSA-N
XLogP3.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2516522) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VJOLDPDJEOPQEJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H20F4N2O4/c23-17-5-1-15(2-6-17)3-8-21(30)32-14-20(29)27-18-13-16(22(24,25)26)4-7-19(18)28-9-11-31-12-10-28/h1-8,13H,9-12,14H2,(H,27,29)/b8-3+.
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 452.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2516522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).