3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione

C26H28ClF3N4O2 — CID 176932588

About 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione (PubChem CID 176932588) has the molecular formula C26H28ClF3N4O2 and a molecular weight of 520.98 g/mol. Its IUPAC name is 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 176932588
• Molecular Formula: C26H28ClF3N4O2
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.19
• IUPAC Name: 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione
• SMILES: O=C1CCC(c2cnc(N3CCC(N4CCC(c5ccc(Cl)c(F)c5F)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C26H28ClF3N4O2/c27-20-3-1-18(23(29)24(20)30)15-5-9-33(10-6-15)17-7-11-34(12-8-17)25-21(28)13-16(14-31-25)19-2-4-22(35)32-26(19)36/h1,3,13-15,17,19H,2,4-12H2,(H,32,35,36)
• InChIKey: YEFUWRQASDTGFH-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione (CID 176932588) is 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione is O=C1CCC(c2cnc(N3CCC(N4CCC(c5ccc(Cl)c(F)c5F)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione?

The InChIKey is YEFUWRQASDTGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O2/c27-20-3-1-18(23(29)24(20)30)15-5-9-33(10-6-15)17-7-11-34(12-8-17)25-21(28)13-16(14-31-25)19-2-4-22(35)32-26(19)36/h1,3,13-15,17,19H,2,4-12H2,(H,32,35,36).

What are the key properties of 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione?

3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 520.98 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4-(4-chloro-2,3-difluorophenyl)piperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 176932588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).