1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione

C42H48F4N8O4 — CID 123198445

About 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione

1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 123198445) has the molecular formula C42H48F4N8O4 and a molecular weight of 804.89 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione
• PubChem CID: 123198445
• Molecular Formula: C42H48F4N8O4
• Molecular Weight: 804.89 g/mol
• Exact Mass: 804.37
• IUPAC Name: 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione
• SMILES: CC1CCN(C(=O)C(=O)N2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C(C)CCN5C(=O)C(O)N5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H48F4N8O4/c1-25-11-17-53(39(57)37(55)51-19-13-41(43,44)14-20-51)33(25)35-47-23-31(49-35)29-7-3-27(4-8-29)28-5-9-30(10-6-28)32-24-48-36(50-32)34-26(2)12-18-54(34)40(58)38(56)52-21-15-42(45,46)16-22-52/h3-10,23-26,33-34,37,55H,11-22H2,1-2H3,(H,47,49)(H,48,50)
• InChIKey: NBNXTUXTBBOXDJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 141.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.89
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione (CID 123198445) is 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione is CC1CCN(C(=O)C(=O)N2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C(C)CCN5C(=O)C(O)N5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione?

The InChIKey is NBNXTUXTBBOXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F4N8O4/c1-25-11-17-53(39(57)37(55)51-19-13-41(43,44)14-20-51)33(25)35-47-23-31(49-35)29-7-3-27(4-8-29)28-5-9-30(10-6-28)32-24-48-36(50-32)34-26(2)12-18-54(34)40(58)38(56)52-21-15-42(45,46)16-22-52/h3-10,23-26,33-34,37,55H,11-22H2,1-2H3,(H,47,49)(H,48,50).

What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione?

1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 804.89 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-hydroxyacetyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 123198445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).