(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene

C50H49F3N4O3 — CID 143444437

IUPAC(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene
SMILESCc1ccccc1C.O=C([C@H](Cc1ccc(O)cc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H39F3N4O3.C8H10/c43-42(44,45)36-18-11-31(12-19-36)15-22-40(51)49(30-34-9-16-35(17-10-34)38-8-4-5-23-46-38)39(28-32-13-20-37(50)21-14-32)41(52)48-26-24-47(25-27-48)29-33-6-2-1-3-7-33;1-7-5-3-4-6-8(7)2/h1-23,39,50H,24-30H2;3-6H,1-2H3/b22-15+;/t39-;/m0./s1
InChIKeyZLWGOBZSCDAWAM-NHJXONTHSA-N
MW810.96 g/mol
LogP9.77
Rot. Bonds11

About (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene (PubChem CID 143444437) has the molecular formula C50H49F3N4O3 and a molecular weight of 810.96 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene
PubChem CID143444437
Molecular FormulaC50H49F3N4O3
Molecular Weight810.96 g/mol
Exact Mass810.38
IUPAC Name(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene
SMILESCc1ccccc1C.O=C([C@H](Cc1ccc(O)cc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H39F3N4O3.C8H10/c43-42(44,45)36-18-11-31(12-19-36)15-22-40(51)49(30-34-9-16-35(17-10-34)38-8-4-5-23-46-38)39(28-32-13-20-37(50)21-14-32)41(52)48-26-24-47(25-27-48)29-33-6-2-1-3-7-33;1-7-5-3-4-6-8(7)2/h1-23,39,50H,24-30H2;3-6H,1-2H3/b22-15+;/t39-;/m0./s1
InChIKeyZLWGOBZSCDAWAM-NHJXONTHSA-N
XLogP9.77
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.96
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene with MolForge

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Related Compounds

N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide
CID 10302679
[3-Fluoro-4-[6-(4-hydroxyphenyl)pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 136207345
[4-[[ethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 122191774
N,N-diethyl-4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 9825263
N-(4'-hydroxybiphenyl-4-yl)methyl-4-(4'-trifluoromethylbiphenyl-2-carbonylamino)-1-methylpyrrole-2-carboxylic Acid Amide
CID 10303390
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-fluoro-4-methoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
CID 16223799
(E)-N-[(2S)-1-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 16223993
(E)-N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 16224200
(E)-N-[(2S)-1-[4-[(2,3-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 16224398
[2-[Bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 18950559
[2-[Bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 18950562
[3-[Bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 23186573

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene?
The IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene (CID 143444437) is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene.
What is the SMILES notation for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene?
The canonical SMILES for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene is Cc1ccccc1C.O=C([C@H](Cc1ccc(O)cc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene?
The InChIKey is ZLWGOBZSCDAWAM-NHJXONTHSA-N. The full InChI is InChI=1S/C42H39F3N4O3.C8H10/c43-42(44,45)36-18-11-31(12-19-36)15-22-40(51)49(30-34-9-16-35(17-10-34)38-8-4-5-23-46-38)39(28-32-13-20-37(50)21-14-32)41(52)48-26-24-47(25-27-48)29-33-6-2-1-3-7-33;1-7-5-3-4-6-8(7)2/h1-23,39,50H,24-30H2;3-6H,1-2H3/b22-15+;/t39-;/m0./s1.
What are the key properties of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene?
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene has a molecular weight of 810.96 g/mol, XLogP of 9.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene is sourced from PubChem (CID 143444437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).