6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C43H42F7N9 — CID 123265278

About 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 123265278) has the molecular formula C43H42F7N9 and a molecular weight of 817.86 g/mol. Its IUPAC name is 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• PubChem CID: 123265278
• Molecular Formula: C43H42F7N9
• Molecular Weight: 817.86 g/mol
• Exact Mass: 817.35
• IUPAC Name: 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
• SMILES: Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1
• InChI: InChI=1S/C43H42F7N9/c44-28-21-36-34(53-41(55-36)32-3-1-11-51-32)19-26(28)38-9-10-39(27-20-35-37(22-29(27)45)56-42(54-35)33-4-2-12-52-33)59(38)25-17-30(46)40(31(47)18-25)58-15-13-57(14-16-58)24-7-5-23(6-8-24)43(48,49)50/h5-8,17-22,32-33,38-39,51-52H,1-4,9-16H2,(H,53,55)(H,54,56)/t32-,33-,38-,39+/m0/s1
• InChIKey: FUUVJQKCTCLAEZ-IXERFSINSA-N
• XLogP: 9.27
• TPSA: 91.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.86
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

The IUPAC name of 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 123265278) is 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

What is the SMILES notation for 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

The canonical SMILES for 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1.

What is the InChIKey of 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

The InChIKey is FUUVJQKCTCLAEZ-IXERFSINSA-N. The full InChI is InChI=1S/C43H42F7N9/c44-28-21-36-34(53-41(55-36)32-3-1-11-51-32)19-26(28)38-9-10-39(27-20-35-37(22-29(27)45)56-42(54-35)33-4-2-12-52-33)59(38)25-17-30(46)40(31(47)18-25)58-15-13-57(14-16-58)24-7-5-23(6-8-24)43(48,49)50/h5-8,17-22,32-33,38-39,51-52H,1-4,9-16H2,(H,53,55)(H,54,56)/t32-,33-,38-,39+/m0/s1.

What are the key properties of 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 817.86 g/mol, XLogP of 9.27, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,5S)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 123265278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).