1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide

C44H54F2N8O4 — CID 172590155

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

1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide (PubChem CID 172590155) has the molecular formula C44H54F2N8O4 and a molecular weight of 796.96 g/mol. Its IUPAC name is 1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
• PubChem CID: 172590155
• Molecular Formula: C44H54F2N8O4
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.42
• IUPAC Name: 1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
• SMILES: O=C1CC[C@@H](Nc2ccc(C3CCN(C4(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCCCC8=O)c7)n6)CC5)CCCCC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C44H54F2N8O4/c45-35-26-32(48-37-16-17-38(55)51-41(37)57)14-15-34(35)28-18-23-53(24-19-28)44(20-3-1-4-21-44)42(58)49-30-10-12-31(13-11-30)50-43-47-27-36(46)40(52-43)29-7-6-8-33(25-29)54-22-5-2-9-39(54)56/h6-8,14-15,25-28,30-31,37,48H,1-5,9-13,16-24H2,(H,49,58)(H,47,50,52)(H,51,55,57)/t30?,31?,37-/m1/s1
• InChIKey: UDESHNFPGMYFOS-VEFPYKQFSA-N
• XLogP: 6.58
• TPSA: 148.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide (CID 172590155) is 1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide is O=C1CC[C@@H](Nc2ccc(C3CCN(C4(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCCCC8=O)c7)n6)CC5)CCCCC4)CC3)c(F)c2)C(=O)N1.

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

The InChIKey is UDESHNFPGMYFOS-VEFPYKQFSA-N. The full InChI is InChI=1S/C44H54F2N8O4/c45-35-26-32(48-37-16-17-38(55)51-41(37)57)14-15-34(35)28-18-23-53(24-19-28)44(20-3-1-4-21-44)42(58)49-30-10-12-31(13-11-30)50-43-47-27-36(46)40(52-43)29-7-6-8-33(25-29)54-22-5-2-9-39(54)56/h6-8,14-15,25-28,30-31,37,48H,1-5,9-13,16-24H2,(H,49,58)(H,47,50,52)(H,51,55,57)/t30?,31?,37-/m1/s1.

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

1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 796.96 g/mol, XLogP of 6.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172590155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).