(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C22H24ClFN2O — CID 141088330

IUPAC(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN2O/c1-2-21-16-25(15-18-5-10-20(24)11-6-18)13-14-26(21)22(27)12-7-17-3-8-19(23)9-4-17/h3-12,21H,2,13-16H2,1H3/b12-7+/t21-/m1/s1
InChIKeyZLHFWVJOCMDTQR-JYNAJPCDSA-N
MW386.90 g/mol
LogP4.62
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 141088330) has the molecular formula C22H24ClFN2O and a molecular weight of 386.90 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID141088330
Molecular FormulaC22H24ClFN2O
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC Name(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN2O/c1-2-21-16-25(15-18-5-10-20(24)11-6-18)13-14-26(21)22(27)12-7-17-3-8-19(23)9-4-17/h3-12,21H,2,13-16H2,1H3/b12-7+/t21-/m1/s1
InChIKeyZLHFWVJOCMDTQR-JYNAJPCDSA-N
XLogP4.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097
[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268136
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide;hydrochloride
CID 91826455
2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10300543
1-[(2S)-2-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 57123213
1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782147
1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782146
methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 68535488
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 141088330) is (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is CC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZLHFWVJOCMDTQR-JYNAJPCDSA-N. The full InChI is InChI=1S/C22H24ClFN2O/c1-2-21-16-25(15-18-5-10-20(24)11-6-18)13-14-26(21)22(27)12-7-17-3-8-19(23)9-4-17/h3-12,21H,2,13-16H2,1H3/b12-7+/t21-/m1/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 386.90 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 141088330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).