4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid

C36H40FN3O8 — CID 67672592

About 4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid

4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid (PubChem CID 67672592) has the molecular formula C36H40FN3O8 and a molecular weight of 661.73 g/mol. Its IUPAC name is 4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid.

Molecular Properties

• Compound Name: 4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid
• PubChem CID: 67672592
• Molecular Formula: C36H40FN3O8
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.28
• IUPAC Name: 4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid
• SMILES: CCCC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2OC)cc1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C32H36FN3O4.C4H4O4/c1-3-6-30(37)34-27-15-11-25(12-16-27)32(39)36(28-7-4-5-8-29(28)40-2)22-21-35-19-17-24(18-20-35)31(38)23-9-13-26(33)14-10-23;5-3(6)1-2-4(7)8/h4-5,7-16,24H,3,6,17-22H2,1-2H3,(H,34,37);1-2H,(H,5,6)(H,7,8)
• InChIKey: RLDKTJMLFARJLY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	5.53
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-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid?

The IUPAC name of 4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid (CID 67672592) is 4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid.

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

The canonical SMILES for 4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid is CCCC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2OC)cc1.O=C(O)C=CC(=O)O.

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

The InChIKey is RLDKTJMLFARJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4.C4H4O4/c1-3-6-30(37)34-27-15-11-25(12-16-27)32(39)36(28-7-4-5-8-29(28)40-2)22-21-35-19-17-24(18-20-35)31(38)23-9-13-26(33)14-10-23;5-3(6)1-2-4(7)8/h4-5,7-16,24H,3,6,17-22H2,1-2H3,(H,34,37);1-2H,(H,5,6)(H,7,8).

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

4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid has a molecular weight of 661.73 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid is sourced from PubChem (CID 67672592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).