1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione

C42H42F4N8O4 — CID 144773644

About 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione

1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione (PubChem CID 144773644) has the molecular formula C42H42F4N8O4 and a molecular weight of 798.84 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione
• PubChem CID: 144773644
• Molecular Formula: C42H42F4N8O4
• Molecular Weight: 798.84 g/mol
• Exact Mass: 798.33
• IUPAC Name: 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6C[C@@H]6N5C(=O)C(=O)N5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1)N1CCC(F)(F)CC1
• InChI: InChI=1S/C42H42F4N8O4/c43-41(44)9-13-51(14-10-41)37(55)39(57)53-31-17-27(31)19-33(53)35-47-21-29(49-35)25-5-1-23(2-6-25)24-3-7-26(8-4-24)30-22-48-36(50-30)34-20-28-18-32(28)54(34)40(58)38(56)52-15-11-42(45,46)12-16-52/h1-8,21-22,27-28,31-34H,9-20H2,(H,47,49)(H,48,50)/t27?,28?,31-,32?,33-,34-/m0/s1
• InChIKey: XOGQSLAWFAMNCK-GIUZBFOZSA-N
• XLogP: 5.97
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.84
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione?

The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione (CID 144773644) is 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione is O=C(C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6C[C@@H]6N5C(=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-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione?

The InChIKey is XOGQSLAWFAMNCK-GIUZBFOZSA-N. The full InChI is InChI=1S/C42H42F4N8O4/c43-41(44)9-13-51(14-10-41)37(55)39(57)53-31-17-27(31)19-33(53)35-47-21-29(49-35)25-5-1-23(2-6-25)24-3-7-26(8-4-24)30-22-48-36(50-30)34-20-28-18-32(28)54(34)40(58)38(56)52-15-11-42(45,46)12-16-52/h1-8,21-22,27-28,31-34H,9-20H2,(H,47,49)(H,48,50)/t27?,28?,31-,32?,33-,34-/m0/s1.

What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione?

1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione has a molecular weight of 798.84 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-3-[5-[4-[4-[2-[(1S,3S)-2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione is sourced from PubChem (CID 144773644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).