4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid

C37H35FN4O7 — CID 19689998

About 4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid

4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid (PubChem CID 19689998) has the molecular formula C37H35FN4O7 and a molecular weight of 666.71 g/mol. Its IUPAC name is 4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid
• PubChem CID: 19689998
• Molecular Formula: C37H35FN4O7
• Molecular Weight: 666.71 g/mol
• Exact Mass: 666.25
• IUPAC Name: 4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid
• SMILES: O=C(Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccnc2)cc1)c1ccccc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C33H31FN4O3.C4H4O4/c34-28-12-8-24(9-13-28)31(39)25-16-19-37(20-17-25)21-22-38(30-7-4-18-35-23-30)33(41)27-10-14-29(15-11-27)36-32(40)26-5-2-1-3-6-26;5-3(6)1-2-4(7)8/h1-15,18,23,25H,16-17,19-22H2,(H,36,40);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: MJEZQQZOYWZKCK-WLHGVMLRSA-N
• XLogP: 5.43
• TPSA: 157.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.71
LogP ≤ 5	5.43
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-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid?

The IUPAC name of 4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid (CID 19689998) is 4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid.

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

The canonical SMILES for 4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid is O=C(Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccnc2)cc1)c1ccccc1.O=C(O)/C=C/C(=O)O.

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

The InChIKey is MJEZQQZOYWZKCK-WLHGVMLRSA-N. The full InChI is InChI=1S/C33H31FN4O3.C4H4O4/c34-28-12-8-24(9-13-28)31(39)25-16-19-37(20-17-25)21-22-38(30-7-4-18-35-23-30)33(41)27-10-14-29(15-11-27)36-32(40)26-5-2-1-3-6-26;5-3(6)1-2-4(7)8/h1-15,18,23,25H,16-17,19-22H2,(H,36,40);1-2H,(H,5,6)(H,7,8)/b;2-1+.

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

4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid has a molecular weight of 666.71 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-ylbenzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 19689998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).