1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione

C40H44F4N8O6 — CID 134570647

About 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione

1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 134570647) has the molecular formula C40H44F4N8O6 and a molecular weight of 808.83 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione
• PubChem CID: 134570647
• Molecular Formula: C40H44F4N8O6
• Molecular Weight: 808.83 g/mol
• Exact Mass: 808.33
• IUPAC Name: 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](O)CN5C(O)C(=O)N5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1)N1CCC(F)(F)CC1
• InChI: InChI=1S/C40H44F4N8O6/c41-39(42)9-13-49(14-10-39)35(55)37(57)51-21-27(53)17-31(51)33-45-19-29(47-33)25-5-1-23(2-6-25)24-3-7-26(8-4-24)30-20-46-34(48-30)32-18-28(54)22-52(32)38(58)36(56)50-15-11-40(43,44)12-16-50/h1-8,19-20,27-28,31-32,37,53-54,57H,9-18,21-22H2,(H,45,47)(H,46,48)/t27-,28-,31+,32+,37?/m1/s1
• InChIKey: NRZSLJVRCOXHDN-ZYOHOWJZSA-N
• XLogP: 3.71
• TPSA: 182.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.83
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione (CID 134570647) is 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](O)CN5C(O)C(=O)N5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1)N1CCC(F)(F)CC1.

What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

The InChIKey is NRZSLJVRCOXHDN-ZYOHOWJZSA-N. The full InChI is InChI=1S/C40H44F4N8O6/c41-39(42)9-13-49(14-10-39)35(55)37(57)51-21-27(53)17-31(51)33-45-19-29(47-33)25-5-1-23(2-6-25)24-3-7-26(8-4-24)30-20-46-34(48-30)32-18-28(54)22-52(32)38(58)36(56)50-15-11-40(43,44)12-16-50/h1-8,19-20,27-28,31-32,37,53-54,57H,9-18,21-22H2,(H,45,47)(H,46,48)/t27-,28-,31+,32+,37?/m1/s1.

What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 808.83 g/mol, XLogP of 3.71, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S,4R)-1-[2-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-oxoethyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 134570647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).