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

C40H40F4N8O6 — CID 144773401

About 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-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)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 144773401) has the molecular formula C40H40F4N8O6 and a molecular weight of 804.80 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-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)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione
• PubChem CID: 144773401
• Molecular Formula: C40H40F4N8O6
• Molecular Weight: 804.80 g/mol
• Exact Mass: 804.30
• IUPAC Name: 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione
• SMILES: O=C1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](O)CN6C(=O)C(=O)N6CCC(F)(F)CC6)[nH]5)cc4)cc3)[nH]2)N(C(=O)C(=O)N2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C40H40F4N8O6/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/h1-8,19-20,27,31-32,53H,9-18,21-22H2,(H,45,47)(H,46,48)/t27-,31+,32+/m1/s1
• InChIKey: GMBGDGYUIXZPJC-DUQIMVFOSA-N
• XLogP: 4.13
• TPSA: 175.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.80
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-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)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione (CID 144773401) is 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-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)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-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)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]ethane-1,2-dione is O=C1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](O)CN6C(=O)C(=O)N6CCC(F)(F)CC6)[nH]5)cc4)cc3)[nH]2)N(C(=O)C(=O)N2CCC(F)(F)CC2)C1.

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

The InChIKey is GMBGDGYUIXZPJC-DUQIMVFOSA-N. The full InChI is InChI=1S/C40H40F4N8O6/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/h1-8,19-20,27,31-32,53H,9-18,21-22H2,(H,45,47)(H,46,48)/t27-,31+,32+/m1/s1.

What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-2-[(2S,4R)-2-[5-[4-[4-[2-[(2S)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-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)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-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 804.80 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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)-1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-4-oxopyrrolidin-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 144773401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).