(Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one

C21H20F4N2O — CID 20840783

IUPAC(Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F4N2O/c1-15(13-20(28)16-5-7-18(22)8-6-16)26-9-11-27(12-10-26)19-4-2-3-17(14-19)21(23,24)25/h2-8,13-14H,9-12H2,1H3/b15-13-
InChIKeyCNEAPGJQVJRXDX-SQFISAMPSA-N
MW392.40 g/mol
LogP4.75
Rot. Bonds4

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

(Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 20840783) has the molecular formula C21H20F4N2O and a molecular weight of 392.40 g/mol. Its IUPAC name is (Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one
PubChem CID20840783
Molecular FormulaC21H20F4N2O
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F4N2O/c1-15(13-20(28)16-5-7-18(22)8-6-16)26-9-11-27(12-10-26)19-4-2-3-17(14-19)21(23,24)25/h2-8,13-14H,9-12H2,1H3/b15-13-
InChIKeyCNEAPGJQVJRXDX-SQFISAMPSA-N
XLogP4.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.75
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

N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
N-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1329053
1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 4227514
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
CID 5018131
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
CID 20930241

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one (CID 20840783) is (Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one is C/C(=C/C(=O)c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is CNEAPGJQVJRXDX-SQFISAMPSA-N. The full InChI is InChI=1S/C21H20F4N2O/c1-15(13-20(28)16-5-7-18(22)8-6-16)26-9-11-27(12-10-26)19-4-2-3-17(14-19)21(23,24)25/h2-8,13-14H,9-12H2,1H3/b15-13-.
What are the key properties of (Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one?
(Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 392.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 20840783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).