(E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C23H23Cl2F2N3O5 — CID 23625536

About (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 23625536) has the molecular formula C23H23Cl2F2N3O5 and a molecular weight of 530.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
• PubChem CID: 23625536
• Molecular Formula: C23H23Cl2F2N3O5
• Molecular Weight: 530.36 g/mol
• Exact Mass: 529.10
• IUPAC Name: (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
• SMILES: O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C19H19Cl2F2N3O.C4H4O4/c20-14-2-3-15(25-10-14)11-24-12-19(23)5-7-26(8-6-19)18(27)13-1-4-17(22)16(21)9-13;5-3(6)1-2-4(7)8/h1-4,9-10,24H,5-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: OZTKECNTOJIJBX-WLHGVMLRSA-N
• XLogP: 3.97
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.36
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

The IUPAC name of (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 23625536) is (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

What is the SMILES notation for (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

The canonical SMILES for (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(Cl)cn2)CC1.

What is the InChIKey of (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

The InChIKey is OZTKECNTOJIJBX-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H19Cl2F2N3O.C4H4O4/c20-14-2-3-15(25-10-14)11-24-12-19(23)5-7-26(8-6-19)18(27)13-1-4-17(22)16(21)9-13;5-3(6)1-2-4(7)8/h1-4,9-10,24H,5-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

(E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 530.36 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 23625536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).