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

C66H74F2N8O10 — CID 131720571

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

(E)-but-2-enedioic acid;bis(N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(pentanoylamino)-N-pyridin-3-ylbenzamide) (PubChem CID 131720571) has the molecular formula C66H74F2N8O10 and a molecular weight of 1177.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(pentanoylamino)-N-pyridin-3-ylbenzamide).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis(N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(pentanoylamino)-N-pyridin-3-ylbenzamide)
• PubChem CID: 131720571
• Molecular Formula: C66H74F2N8O10
• Molecular Weight: 1177.36 g/mol
• Exact Mass: 1176.55
• IUPAC Name: (E)-but-2-enedioic acid;bis(N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(pentanoylamino)-N-pyridin-3-ylbenzamide)
• SMILES: CCCCC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccnc2)cc1.CCCCC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccnc2)cc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C31H35FN4O3.C4H4O4/c2*1-2-3-6-29(37)34-27-13-9-25(10-14-27)31(39)36(28-5-4-17-33-22-28)21-20-35-18-15-24(16-19-35)30(38)23-7-11-26(32)12-8-23;5-3(6)1-2-4(7)8/h2*4-5,7-14,17,22,24H,2-3,6,15-16,18-21H2,1H3,(H,34,37);1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: PVIWOAUNHBQUDI-WXXKFALUSA-N
• XLogP: 10.89
• TPSA: 239.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.36
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-but-2-enedioic acid;bis(N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(pentanoylamino)-N-pyridin-3-ylbenzamide) (CID 131720571) is (E)-but-2-enedioic acid;bis(N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(pentanoylamino)-N-pyridin-3-ylbenzamide).

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

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

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

The InChIKey is PVIWOAUNHBQUDI-WXXKFALUSA-N. The full InChI is InChI=1S/2C31H35FN4O3.C4H4O4/c2*1-2-3-6-29(37)34-27-13-9-25(10-14-27)31(39)36(28-5-4-17-33-22-28)21-20-35-18-15-24(16-19-35)30(38)23-7-11-26(32)12-8-23;5-3(6)1-2-4(7)8/h2*4-5,7-14,17,22,24H,2-3,6,15-16,18-21H2,1H3,(H,34,37);1-2H,(H,5,6)(H,7,8)/b;;2-1+.

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

(E)-but-2-enedioic acid;bis(N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(pentanoylamino)-N-pyridin-3-ylbenzamide) has a molecular weight of 1177.36 g/mol, XLogP of 10.89, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis(N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(pentanoylamino)-N-pyridin-3-ylbenzamide) is sourced from PubChem (CID 131720571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).