1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-2-[5-[4-[4-[2-[(3S)-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 134421390

IUPAC1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-2-[5-[4-[4-[2-[(3S)-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
SMILESC[C@H]1CCN(C(=O)C(=O)N2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5[C@@H](C)CCN5C(=O)C(O)N5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=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)/t25-,26-,33?,34?,37?/m0/s1
InChIKeyNBNXTUXTBBOXDJ-WCRQBMCZSA-N
MW804.89 g/mol
LogP6.26
Rot. Bonds7

About 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-2-[5-[4-[4-[2-[(3S)-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-[(3S)-2-[5-[4-[4-[2-[(3S)-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 134421390) 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-[(3S)-2-[5-[4-[4-[2-[(3S)-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 Name1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-2-[5-[4-[4-[2-[(3S)-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 CID134421390
Molecular FormulaC42H48F4N8O4
Molecular Weight804.89 g/mol
Exact Mass804.37
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-2-[5-[4-[4-[2-[(3S)-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
SMILESC[C@H]1CCN(C(=O)C(=O)N2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5[C@@H](C)CCN5C(=O)C(O)N5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=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)/t25-,26-,33?,34?,37?/m0/s1
InChIKeyNBNXTUXTBBOXDJ-WCRQBMCZSA-N
XLogP6.26
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.89
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-2-[5-[4-[4-[2-[(3S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-2-[5-[4-[4-[2-[(3S)-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-[(3S)-2-[5-[4-[4-[2-[(3S)-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 134421390) is 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-2-[5-[4-[4-[2-[(3S)-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-[(3S)-2-[5-[4-[4-[2-[(3S)-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-[(3S)-2-[5-[4-[4-[2-[(3S)-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 C[C@H]1CCN(C(=O)C(=O)N2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5[C@@H](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-[(3S)-2-[5-[4-[4-[2-[(3S)-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-WCRQBMCZSA-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)/t25-,26-,33?,34?,37?/m0/s1.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-2-[(3S)-2-[5-[4-[4-[2-[(3S)-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-[(3S)-2-[5-[4-[4-[2-[(3S)-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-[(3S)-2-[5-[4-[4-[2-[(3S)-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 134421390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).