3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione

C36H42FN5O5 — CID 170033068

About 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170033068) has the molecular formula C36H42FN5O5 and a molecular weight of 643.76 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170033068
• Molecular Formula: C36H42FN5O5
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.32
• IUPAC Name: 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: Cc1c(-c2ccc(C(=O)N3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c(O)c2)cn(C)c(=O)c1C
• InChI: InChI=1S/C36H42FN5O5/c1-21-22(2)35(46)40(3)20-28(21)25-4-6-27(32(43)18-25)36(47)42-16-12-24(13-17-42)23-10-14-41(15-11-23)31-8-5-26(19-29(31)37)38-30-7-9-33(44)39-34(30)45/h4-6,8,18-20,23-24,30,38,43H,7,9-17H2,1-3H3,(H,39,44,45)
• InChIKey: ZZFPJIYWZOOTLH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 170033068) is 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cc1c(-c2ccc(C(=O)N3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)c(O)c2)cn(C)c(=O)c1C.

What is the InChIKey of 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is ZZFPJIYWZOOTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN5O5/c1-21-22(2)35(46)40(3)20-28(21)25-4-6-27(32(43)18-25)36(47)42-16-12-24(13-17-42)23-10-14-41(15-11-23)31-8-5-26(19-29(31)37)38-30-7-9-33(44)39-34(30)45/h4-6,8,18-20,23-24,30,38,43H,7,9-17H2,1-3H3,(H,39,44,45).

What are the key properties of 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 643.76 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[1-[2-hydroxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170033068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).