(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C77H72BrF6N9O4 — CID 158552573

IUPAC(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)nc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc(Br)nc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H38F3N5O2.C36H34BrF3N4O2/c42-41(43,44)36-15-11-31(12-16-36)14-18-39(50)49(30-34-13-17-37(46-28-34)35-19-21-45-22-20-35)38(27-32-7-3-1-4-8-32)40(51)48-25-23-47(24-26-48)29-33-9-5-2-6-10-33;37-33-17-13-30(24-41-33)26-44(34(45)18-14-27-11-15-31(16-12-27)36(38,39)40)32(23-28-7-3-1-4-8-28)35(46)43-21-19-42(20-22-43)25-29-9-5-2-6-10-29/h1-22,28,38H,23-27,29-30H2;1-18,24,32H,19-23,25-26H2/b2*18-14+/t38-;32-/m00/s1
InChIKeyHPXBLEZPPZNLHM-GGVKLBTRSA-N
MW1381.37 g/mol
LogP14.02
Rot. Bonds21

About (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 158552573) has the molecular formula C77H72BrF6N9O4 and a molecular weight of 1381.37 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID158552573
Molecular FormulaC77H72BrF6N9O4
Molecular Weight1381.37 g/mol
Exact Mass1379.48
IUPAC Name(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)nc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc(Br)nc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H38F3N5O2.C36H34BrF3N4O2/c42-41(43,44)36-15-11-31(12-16-36)14-18-39(50)49(30-34-13-17-37(46-28-34)35-19-21-45-22-20-35)38(27-32-7-3-1-4-8-32)40(51)48-25-23-47(24-26-48)29-33-9-5-2-6-10-33;37-33-17-13-30(24-41-33)26-44(34(45)18-14-27-11-15-31(16-12-27)36(38,39)40)32(23-28-7-3-1-4-8-28)35(46)43-21-19-42(20-22-43)25-29-9-5-2-6-10-29/h1-22,28,38H,23-27,29-30H2;1-18,24,32H,19-23,25-26H2/b2*18-14+/t38-;32-/m00/s1
InChIKeyHPXBLEZPPZNLHM-GGVKLBTRSA-N
XLogP14.02
TPSA126.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.37
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 158552573) is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)nc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc(Br)nc1)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-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HPXBLEZPPZNLHM-GGVKLBTRSA-N. The full InChI is InChI=1S/C41H38F3N5O2.C36H34BrF3N4O2/c42-41(43,44)36-15-11-31(12-16-36)14-18-39(50)49(30-34-13-17-37(46-28-34)35-19-21-45-22-20-35)38(27-32-7-3-1-4-8-32)40(51)48-25-23-47(24-26-48)29-33-9-5-2-6-10-33;37-33-17-13-30(24-41-33)26-44(34(45)18-14-27-11-15-31(16-12-27)36(38,39)40)32(23-28-7-3-1-4-8-28)35(46)43-21-19-42(20-22-43)25-29-9-5-2-6-10-29/h1-22,28,38H,23-27,29-30H2;1-18,24,32H,19-23,25-26H2/b2*18-14+/t38-;32-/m00/s1.
What are the key properties of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 1381.37 g/mol, XLogP of 14.02, 21 rotatable bonds, 0 hydrogen bond donors, and 9 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-[(6-bromo-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-pyridin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 158552573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).