(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C79H74BrF6N7O4 — CID 158194659

IUPAC(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cccnc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H39F3N4O2.C37H35BrF3N3O2/c43-42(44,45)38-20-15-32(16-21-38)17-22-40(50)49(31-35-13-18-36(19-14-35)37-12-7-23-46-29-37)39(28-33-8-3-1-4-9-33)41(51)48-26-24-47(25-27-48)30-34-10-5-2-6-11-34;38-33-18-13-31(14-19-33)27-44(35(45)20-15-28-11-16-32(17-12-28)37(39,40)41)34(25-29-7-3-1-4-8-29)36(46)43-23-21-42(22-24-43)26-30-9-5-2-6-10-30/h1-23,29,39H,24-28,30-31H2;1-20,34H,21-27H2/b22-17+;20-15+/t39-;34-/m00/s1
InChIKeyGAEUKCFDBYCLAI-JZZWOCFMSA-N
MW1379.40 g/mol
LogP15.23
Rot. Bonds21

About (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 158194659) has the molecular formula C79H74BrF6N7O4 and a molecular weight of 1379.40 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID158194659
Molecular FormulaC79H74BrF6N7O4
Molecular Weight1379.40 g/mol
Exact Mass1377.49
IUPAC Name(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cccnc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H39F3N4O2.C37H35BrF3N3O2/c43-42(44,45)38-20-15-32(16-21-38)17-22-40(50)49(31-35-13-18-36(19-14-35)37-12-7-23-46-29-37)39(28-33-8-3-1-4-9-33)41(51)48-26-24-47(25-27-48)30-34-10-5-2-6-11-34;38-33-18-13-31(14-19-33)27-44(35(45)20-15-28-11-16-32(17-12-28)37(39,40)41)34(25-29-7-3-1-4-8-29)36(46)43-23-21-42(22-24-43)26-30-9-5-2-6-10-30/h1-23,29,39H,24-28,30-31H2;1-20,34H,21-27H2/b22-17+;20-15+/t39-;34-/m00/s1
InChIKeyGAEUKCFDBYCLAI-JZZWOCFMSA-N
XLogP15.23
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001379.40
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 158194659) is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cccnc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc(Br)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)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is GAEUKCFDBYCLAI-JZZWOCFMSA-N. The full InChI is InChI=1S/C42H39F3N4O2.C37H35BrF3N3O2/c43-42(44,45)38-20-15-32(16-21-38)17-22-40(50)49(31-35-13-18-36(19-14-35)37-12-7-23-46-29-37)39(28-33-8-3-1-4-9-33)41(51)48-26-24-47(25-27-48)30-34-10-5-2-6-11-34;38-33-18-13-31(14-19-33)27-44(35(45)20-15-28-11-16-32(17-12-28)37(39,40)41)34(25-29-7-3-1-4-8-29)36(46)43-23-21-42(22-24-43)26-30-9-5-2-6-10-30/h1-23,29,39H,24-28,30-31H2;1-20,34H,21-27H2/b22-17+;20-15+/t39-;34-/m00/s1.
What are the key properties of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 1379.40 g/mol, XLogP of 15.23, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-bromophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-3-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 158194659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).