4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid

C34H36FN3O7S — CID 19689853

About 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid

4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid (PubChem CID 19689853) has the molecular formula C34H36FN3O7S and a molecular weight of 649.74 g/mol. Its IUPAC name is 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid
• PubChem CID: 19689853
• Molecular Formula: C34H36FN3O7S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.23
• IUPAC Name: 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid
• SMILES: CSc1cccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc(NC(C)=O)cc2)c1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C30H32FN3O3S.C4H4O4/c1-21(35)32-26-12-8-24(9-13-26)30(37)34(27-4-3-5-28(20-27)38-2)19-18-33-16-14-23(15-17-33)29(36)22-6-10-25(31)11-7-22;5-3(6)1-2-4(7)8/h3-13,20,23H,14-19H2,1-2H3,(H,32,35);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: GHXPMYVJGADHRY-WLHGVMLRSA-N
• XLogP: 5.46
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid?

The IUPAC name of 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid (CID 19689853) is 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid.

What is the SMILES notation for 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid?

The canonical SMILES for 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid is CSc1cccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc(NC(C)=O)cc2)c1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid?

The InChIKey is GHXPMYVJGADHRY-WLHGVMLRSA-N. The full InChI is InChI=1S/C30H32FN3O3S.C4H4O4/c1-21(35)32-26-12-8-24(9-13-26)30(37)34(27-4-3-5-28(20-27)38-2)19-18-33-16-14-23(15-17-33)29(36)22-6-10-25(31)11-7-22;5-3(6)1-2-4(7)8/h3-13,20,23H,14-19H2,1-2H3,(H,32,35);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid?

4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid has a molecular weight of 649.74 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methylsulfanylphenyl)benzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 19689853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).