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

C35H38FN3O7 — CID 67670667

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

4-acetamido-N-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid (PubChem CID 67670667) has the molecular formula C35H38FN3O7 and a molecular weight of 631.70 g/mol. Its IUPAC name is 4-acetamido-N-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid.

Molecular Properties

• Compound Name: 4-acetamido-N-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid
• PubChem CID: 67670667
• Molecular Formula: C35H38FN3O7
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.27
• IUPAC Name: 4-acetamido-N-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid
• SMILES: CC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(C)c(C)c2)cc1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C31H34FN3O3.C4H4O4/c1-21-4-13-29(20-22(21)2)35(31(38)26-7-11-28(12-8-26)33-23(3)36)19-18-34-16-14-25(15-17-34)30(37)24-5-9-27(32)10-6-24;5-3(6)1-2-4(7)8/h4-13,20,25H,14-19H2,1-3H3,(H,33,36);1-2H,(H,5,6)(H,7,8)
• InChIKey: OGWITUPZCFXFJC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid?

The IUPAC name of 4-acetamido-N-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid (CID 67670667) is 4-acetamido-N-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid.

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

The canonical SMILES for 4-acetamido-N-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid is CC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(C)c(C)c2)cc1.O=C(O)C=CC(=O)O.

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

The InChIKey is OGWITUPZCFXFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3.C4H4O4/c1-21-4-13-29(20-22(21)2)35(31(38)26-7-11-28(12-8-26)33-23(3)36)19-18-34-16-14-25(15-17-34)30(37)24-5-9-27(32)10-6-24;5-3(6)1-2-4(7)8/h4-13,20,25H,14-19H2,1-3H3,(H,33,36);1-2H,(H,5,6)(H,7,8).

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

4-acetamido-N-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid has a molecular weight of 631.70 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-(3,4-dimethylphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide;but-2-enedioic acid is sourced from PubChem (CID 67670667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).