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

C44H50F4N8O4 — CID 118459858

IUPAC1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione
SMILESCC1(C)CCN(C(=O)C(=O)N2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5N(C(=O)C(=O)N6CCC(F)(F)CC6)CCC5(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C44H50F4N8O4/c1-41(2)13-23-55(39(59)37(57)53-19-15-43(45,46)16-20-53)33(41)35-49-25-31(51-35)29-9-5-27(6-10-29)28-7-11-30(12-8-28)32-26-50-36(52-32)34-42(3,4)14-24-56(34)40(60)38(58)54-21-17-44(47,48)18-22-54/h5-12,25-26,33-34H,13-24H2,1-4H3,(H,49,51)(H,50,52)
InChIKeyMMSFWJXZWMQFAM-UHFFFAOYSA-N
MW830.93 g/mol
LogP7.25
Rot. Bonds5

About 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-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-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 118459858) has the molecular formula C44H50F4N8O4 and a molecular weight of 830.93 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-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione
PubChem CID118459858
Molecular FormulaC44H50F4N8O4
Molecular Weight830.93 g/mol
Exact Mass830.39
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione
SMILESCC1(C)CCN(C(=O)C(=O)N2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5N(C(=O)C(=O)N6CCC(F)(F)CC6)CCC5(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C44H50F4N8O4/c1-41(2)13-23-55(39(59)37(57)53-19-15-43(45,46)16-20-53)33(41)35-49-25-31(51-35)29-9-5-27(6-10-29)28-7-11-30(12-8-28)32-26-50-36(52-32)34-42(3,4)14-24-56(34)40(60)38(58)54-21-17-44(47,48)18-22-54/h5-12,25-26,33-34H,13-24H2,1-4H3,(H,49,51)(H,50,52)
InChIKeyMMSFWJXZWMQFAM-UHFFFAOYSA-N
XLogP7.25
TPSA138.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.93
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione with MolForge

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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-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-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-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione (CID 118459858) is 1-(4,4-difluoropiperidin-1-yl)-2-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-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-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-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-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione is CC1(C)CCN(C(=O)C(=O)N2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5N(C(=O)C(=O)N6CCC(F)(F)CC6)CCC5(C)C)[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-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione?
The InChIKey is MMSFWJXZWMQFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F4N8O4/c1-41(2)13-23-55(39(59)37(57)53-19-15-43(45,46)16-20-53)33(41)35-49-25-31(51-35)29-9-5-27(6-10-29)28-7-11-30(12-8-28)32-26-50-36(52-32)34-42(3,4)14-24-56(34)40(60)38(58)54-21-17-44(47,48)18-22-54/h5-12,25-26,33-34H,13-24H2,1-4H3,(H,49,51)(H,50,52).
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-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-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-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 830.93 g/mol, XLogP of 7.25, 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-[2-[5-[4-[4-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoacetyl]-3,3-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethylpyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 118459858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).