N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C42H52F3N9O5 — CID 172591628

About N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172591628) has the molecular formula C42H52F3N9O5 and a molecular weight of 819.93 g/mol. Its IUPAC name is N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 172591628
• Molecular Formula: C42H52F3N9O5
• Molecular Weight: 819.93 g/mol
• Exact Mass: 819.40
• IUPAC Name: N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(Nc2ccc(N3CCC(N4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCOC8O)c7)n6)CC5)CC4)C(F)C3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C42H52F3N9O5/c43-31-22-29(47-34-10-12-37(55)50-40(34)57)9-11-35(31)53-19-15-36(33(45)24-53)52-17-13-28(14-18-52)48-39(56)25-5-7-27(8-6-25)49-41-46-23-32(44)38(51-41)26-3-1-4-30(21-26)54-16-2-20-59-42(54)58/h1,3-4,9,11,21-23,25,27-28,33-34,36,42,47,58H,2,5-8,10,12-20,24H2,(H,48,56)(H,46,49,51)(H,50,55,57)
• InChIKey: ZEVDEDWYEPAZOW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 164.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.93
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172591628) is N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is O=C1CCC(Nc2ccc(N3CCC(N4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCOC8O)c7)n6)CC5)CC4)C(F)C3)c(F)c2)C(=O)N1.

What is the InChIKey of N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is ZEVDEDWYEPAZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F3N9O5/c43-31-22-29(47-34-10-12-37(55)50-40(34)57)9-11-35(31)53-19-15-36(33(45)24-53)52-17-13-28(14-18-52)48-39(56)25-5-7-27(8-6-25)49-41-46-23-32(44)38(51-41)26-3-1-4-30(21-26)54-16-2-20-59-42(54)58/h1,3-4,9,11,21-23,25,27-28,33-34,36,42,47,58H,2,5-8,10,12-20,24H2,(H,48,56)(H,46,49,51)(H,50,55,57).

What are the key properties of N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 819.93 g/mol, XLogP of 4.31, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-hydroxy-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172591628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).