[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate

C17H22F3N3O2 — CID 70416791

IUPAC[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)ON1CCN(CCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F3N3O2/c1-13(21)12-16(24)25-23-10-8-22(9-11-23)7-6-14-4-2-3-5-15(14)17(18,19)20/h2-5,12H,6-11,21H2,1H3/b13-12-
InChIKeyNCVOPQGPJARZKP-SEYXRHQNSA-N
MW357.38 g/mol
LogP2.19
Rot. Bonds5

About [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate

[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate (PubChem CID 70416791) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate
PubChem CID70416791
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)ON1CCN(CCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F3N3O2/c1-13(21)12-16(24)25-23-10-8-22(9-11-23)7-6-14-4-2-3-5-15(14)17(18,19)20/h2-5,12H,6-11,21H2,1H3/b13-12-
InChIKeyNCVOPQGPJARZKP-SEYXRHQNSA-N
XLogP2.19
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.19
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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Related Compounds

1-[2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carbonyl]phenyl]ethanone
CID 59382207
2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 19004319
2-phenoxy-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 59382114
1-(3-phenylpropyl)-4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 66985068
1-methyl-4-[3-[2-(trifluoromethyl)phenyl]propyl]piperazine
CID 170862295
[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 91201426
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid
CID 19004491
4-phenyl-1-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine
CID 141379171
2-[2-(trifluoromethyl)phenyl]ethyl prop-2-enoate
CID 150969987
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate
CID 70415758
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111487178

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate?
The IUPAC name of [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate (CID 70416791) is [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate.
What is the SMILES notation for [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate?
The canonical SMILES for [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate is C/C(N)=C/C(=O)ON1CCN(CCc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate?
The InChIKey is NCVOPQGPJARZKP-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-13(21)12-16(24)25-23-10-8-22(9-11-23)7-6-14-4-2-3-5-15(14)17(18,19)20/h2-5,12H,6-11,21H2,1H3/b13-12-.
What are the key properties of [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate?
[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate has a molecular weight of 357.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 70416791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).