4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one

C21H20F3NO2 — CID 54035668

IUPAC4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESO=C(C=C(c1ccccc1)N1CCOCC1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)18-8-4-5-16(13-18)14-19(26)15-20(17-6-2-1-3-7-17)25-9-11-27-12-10-25/h1-8,13,15H,9-12,14H2
InChIKeyLITOCMZMXMHXCY-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.19
Rot. Bonds5

About 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one

4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 54035668) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID54035668
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESO=C(C=C(c1ccccc1)N1CCOCC1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)18-8-4-5-16(13-18)14-19(26)15-20(17-6-2-1-3-7-17)25-9-11-27-12-10-25/h1-8,13,15H,9-12,14H2
InChIKeyLITOCMZMXMHXCY-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylmorpholin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91790975
N-[(E)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 126015984
2-(3-oxomorpholin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
CID 166268831
1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 159563312
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 9467071
N-[(2-methoxyphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide
CID 42724742
N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122318873
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8504243
(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23345818
2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone
CID 91651791
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one (CID 54035668) is 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one is O=C(C=C(c1ccccc1)N1CCOCC1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is LITOCMZMXMHXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2/c22-21(23,24)18-8-4-5-16(13-18)14-19(26)15-20(17-6-2-1-3-7-17)25-9-11-27-12-10-25/h1-8,13,15H,9-12,14H2.
What are the key properties of 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 375.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-4-phenyl-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 54035668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).