3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one

C44H51F3N8O5 — CID 172592016

About 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one

3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one (PubChem CID 172592016) has the molecular formula C44H51F3N8O5 and a molecular weight of 828.94 g/mol. Its IUPAC name is 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one
• PubChem CID: 172592016
• Molecular Formula: C44H51F3N8O5
• Molecular Weight: 828.94 g/mol
• Exact Mass: 828.39
• IUPAC Name: 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one
• SMILES: O=C1CCC(Nc2ccc(C3CCN(CC4(O)CCN(C(=O)C5CCCCC5)CC4)CC3)c(F)c2)C(=O)N1.O=c1ccccn1-c1cccc(-c2nc(NF)ncc2F)c1
• InChI: InChI=1S/C29H41FN4O4.C15H10F2N4O/c30-24-18-22(31-25-8-9-26(35)32-27(25)36)6-7-23(24)20-10-14-33(15-11-20)19-29(38)12-16-34(17-13-29)28(37)21-4-2-1-3-5-21;16-12-9-18-15(20-17)19-14(12)10-4-3-5-11(8-10)21-7-2-1-6-13(21)22/h6-7,18,20-21,25,31,38H,1-5,8-17,19H2,(H,32,35,36);1-9H,(H,18,19,20)
• InChIKey: CAVCXNYUBMTIJL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 161.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.94
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one?

The IUPAC name of 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one (CID 172592016) is 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one.

What is the SMILES notation for 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one?

The canonical SMILES for 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one is O=C1CCC(Nc2ccc(C3CCN(CC4(O)CCN(C(=O)C5CCCCC5)CC4)CC3)c(F)c2)C(=O)N1.O=c1ccccn1-c1cccc(-c2nc(NF)ncc2F)c1.

What is the InChIKey of 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one?

The InChIKey is CAVCXNYUBMTIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN4O4.C15H10F2N4O/c30-24-18-22(31-25-8-9-26(35)32-27(25)36)6-7-23(24)20-10-14-33(15-11-20)19-29(38)12-16-34(17-13-29)28(37)21-4-2-1-3-5-21;16-12-9-18-15(20-17)19-14(12)10-4-3-5-11(8-10)21-7-2-1-6-13(21)22/h6-7,18,20-21,25,31,38H,1-5,8-17,19H2,(H,32,35,36);1-9H,(H,18,19,20).

What are the key properties of 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one?

3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one has a molecular weight of 828.94 g/mol, XLogP of 5.89, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one is sourced from PubChem (CID 172592016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).