2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one

C18H20BrF3N4O2 — CID 162584568

IUPAC2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one
SMILESC/N=C/C(Br)=C(N)C(=O)N1CCN(CC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H20BrF3N4O2/c1-24-10-14(19)16(23)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(5-3-12)18(20,21)22/h2-5,10H,6-9,11,23H2,1H3/b16-14?,24-10+
InChIKeyBWPWVEMJZYVNJS-JYVDVRHJSA-N
MW461.28 g/mol
LogP2.30
Rot. Bonds5

About 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one

2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 162584568) has the molecular formula C18H20BrF3N4O2 and a molecular weight of 461.28 g/mol. Its IUPAC name is 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one
PubChem CID162584568
Molecular FormulaC18H20BrF3N4O2
Molecular Weight461.28 g/mol
Exact Mass460.07
IUPAC Name2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one
SMILESC/N=C/C(Br)=C(N)C(=O)N1CCN(CC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H20BrF3N4O2/c1-24-10-14(19)16(23)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(5-3-12)18(20,21)22/h2-5,10H,6-9,11,23H2,1H3/b16-14?,24-10+
InChIKeyBWPWVEMJZYVNJS-JYVDVRHJSA-N
XLogP2.30
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 147419422
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one
CID 143653771
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
(Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one
CID 143653758
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
1-(4-methoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 2810008
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
4-[2-(4-fluorophenyl)-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110358984
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110358779
2-(4-ethylpiperazin-1-yl)-2-oxo-N-[4-(trifluoromethyl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one (CID 162584568) is 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one is C/N=C/C(Br)=C(N)C(=O)N1CCN(CC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is BWPWVEMJZYVNJS-JYVDVRHJSA-N. The full InChI is InChI=1S/C18H20BrF3N4O2/c1-24-10-14(19)16(23)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(5-3-12)18(20,21)22/h2-5,10H,6-9,11,23H2,1H3/b16-14?,24-10+.
What are the key properties of 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one?
2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 461.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-4-methylimino-1-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 162584568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).