(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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde

C89H96F3N11O5 — CID 158092086

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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde

(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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde (PubChem CID 158092086) has the molecular formula C89H96F3N11O5 and a molecular weight of 1456.81 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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde.

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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde
• PubChem CID: 158092086
• Molecular Formula: C89H96F3N11O5
• Molecular Weight: 1456.81 g/mol
• Exact Mass: 1455.75
• 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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde
• SMILES: C[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1cccnc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)NCc1cccnc1)N1CCN(Cc2ccccc2)CC1.O=Cc1cccnc1
• InChI: InChI=1S/C36H35F3N4O2.C26H30N4O.C21H26N2O.C6H5NO/c37-36(38,39)32-16-13-28(14-17-32)15-18-34(44)43(27-31-12-7-19-40-25-31)33(24-29-8-3-1-4-9-29)35(45)42-22-20-41(21-23-42)26-30-10-5-2-6-11-30;31-26(30-16-14-29(15-17-30)21-23-10-5-2-6-11-23)25(18-22-8-3-1-4-9-22)28-20-24-12-7-13-27-19-24;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;8-5-6-2-1-3-7-4-6/h1-19,25,33H,20-24,26-27H2;1-13,19,25,28H,14-18,20-21H2;2-11,18H,12-17H2,1H3;1-5H/b18-15+;;;/t33-;25-;18-;/m000./s1
• InChIKey: FOFNSLFSUNJAAS-GRLLDYFASA-N
• XLogP: 13.33
• TPSA: 158.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.81
LogP ≤ 5	13.33
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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde?

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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde (CID 158092086) 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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde.

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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde?

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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde is C[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)N(Cc1cccnc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.O=C([C@H](Cc1ccccc1)NCc1cccnc1)N1CCN(Cc2ccccc2)CC1.O=Cc1cccnc1.

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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde?

The InChIKey is FOFNSLFSUNJAAS-GRLLDYFASA-N. The full InChI is InChI=1S/C36H35F3N4O2.C26H30N4O.C21H26N2O.C6H5NO/c37-36(38,39)32-16-13-28(14-17-32)15-18-34(44)43(27-31-12-7-19-40-25-31)33(24-29-8-3-1-4-9-29)35(45)42-22-20-41(21-23-42)26-30-10-5-2-6-11-30;31-26(30-16-14-29(15-17-30)21-23-10-5-2-6-11-23)25(18-22-8-3-1-4-9-22)28-20-24-12-7-13-27-19-24;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;8-5-6-2-1-3-7-4-6/h1-19,25,33H,20-24,26-27H2;1-13,19,25,28H,14-18,20-21H2;2-11,18H,12-17H2,1H3;1-5H/b18-15+;;;/t33-;25-;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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde?

(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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde has a molecular weight of 1456.81 g/mol, XLogP of 13.33, 24 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-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde is sourced from PubChem (CID 158092086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).