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

C107H108F3N11O5 — CID 161274284

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

(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde (PubChem CID 161274284) has the molecular formula C107H108F3N11O5 and a molecular weight of 1685.11 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde.

Molecular Properties

• Compound Name: (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde
• PubChem CID: 161274284
• Molecular Formula: C107H108F3N11O5
• Molecular Weight: 1685.11 g/mol
• Exact Mass: 1683.85
• IUPAC Name: (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde
• SMILES: C[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)NCc1ccc(-c2ccccn2)cc1)N1CCN(Cc2ccccc2)CC1.O=Cc1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C42H39F3N4O2.C32H34N4O.C21H26N2O.C12H9NO/c43-42(44,45)37-21-16-32(17-22-37)18-23-40(50)49(31-35-14-19-36(20-15-35)38-13-7-8-24-46-38)39(29-33-9-3-1-4-10-33)41(51)48-27-25-47(26-28-48)30-34-11-5-2-6-12-34;37-32(36-21-19-35(20-22-36)25-28-11-5-2-6-12-28)31(23-26-9-3-1-4-10-26)34-24-27-14-16-29(17-15-27)30-13-7-8-18-33-30;1-18(16-19-8-4-2-5-9-19)21(24)23-14-12-22(13-15-23)17-20-10-6-3-7-11-20;14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12/h1-24,39H,25-31H2;1-18,31,34H,19-25H2;2-11,18H,12-17H2,1H3;1-9H/b23-18+;;;/t39-;31-;18-;/m000./s1
• InChIKey: VEFQKZHVQHTMAE-CVGLAPPXSA-N
• XLogP: 18.33
• TPSA: 158.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.11
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde?

The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde (CID 161274284) is (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde.

What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde?

The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde is C[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)NCc1ccc(-c2ccccn2)cc1)N1CCN(Cc2ccccc2)CC1.O=Cc1ccc(-c2ccccn2)cc1.

What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde?

The InChIKey is VEFQKZHVQHTMAE-CVGLAPPXSA-N. The full InChI is InChI=1S/C42H39F3N4O2.C32H34N4O.C21H26N2O.C12H9NO/c43-42(44,45)37-21-16-32(17-22-37)18-23-40(50)49(31-35-14-19-36(20-15-35)38-13-7-8-24-46-38)39(29-33-9-3-1-4-10-33)41(51)48-27-25-47(26-28-48)30-34-11-5-2-6-12-34;37-32(36-21-19-35(20-22-36)25-28-11-5-2-6-12-28)31(23-26-9-3-1-4-10-26)34-24-27-14-16-29(17-15-27)30-13-7-8-18-33-30;1-18(16-19-8-4-2-5-9-19)21(24)23-14-12-22(13-15-23)17-20-10-6-3-7-11-20;14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12/h1-24,39H,25-31H2;1-18,31,34H,19-25H2;2-11,18H,12-17H2,1H3;1-9H/b23-18+;;;/t39-;31-;18-;/m000./s1.

What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde?

(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde has a molecular weight of 1685.11 g/mol, XLogP of 18.33, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde is sourced from PubChem (CID 161274284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).