6-[(2R,5S)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-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

C46H50F4N8 — CID 123340182

About 6-[(2R,5S)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-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-(3-phenylpropyl)piperidin-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 123340182) has the molecular formula C46H50F4N8 and a molecular weight of 790.95 g/mol. Its IUPAC name is 6-[(2R,5S)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-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-(3-phenylpropyl)piperidin-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: 123340182
• Molecular Formula: C46H50F4N8
• Molecular Weight: 790.95 g/mol
• Exact Mass: 790.41
• IUPAC Name: 6-[(2R,5S)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-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(N2CCC(CCCc3ccccc3)CC2)c(F)c1
• InChI: InChI=1S/C46H50F4N8/c47-32-25-40-38(53-45(55-40)36-11-5-17-51-36)23-30(32)42-13-14-43(31-24-39-41(26-33(31)48)56-46(54-39)37-12-6-18-52-37)58(42)29-21-34(49)44(35(50)22-29)57-19-15-28(16-20-57)10-4-9-27-7-2-1-3-8-27/h1-3,7-8,21-26,28,36-37,42-43,51-52H,4-6,9-20H2,(H,53,55)(H,54,56)/t36-,37-,42-,43+/m0/s1
• InChIKey: YSXBAXHMSMZIMJ-LBEQFSHCSA-N
• XLogP: 10.17
• TPSA: 87.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.95
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(3-phenylpropyl)piperidin-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-(3-phenylpropyl)piperidin-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 123340182) is 6-[(2R,5S)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-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-(3-phenylpropyl)piperidin-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-(3-phenylpropyl)piperidin-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(N2CCC(CCCc3ccccc3)CC2)c(F)c1.

What is the InChIKey of 6-[(2R,5S)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-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 YSXBAXHMSMZIMJ-LBEQFSHCSA-N. The full InChI is InChI=1S/C46H50F4N8/c47-32-25-40-38(53-45(55-40)36-11-5-17-51-36)23-30(32)42-13-14-43(31-24-39-41(26-33(31)48)56-46(54-39)37-12-6-18-52-37)58(42)29-21-34(49)44(35(50)22-29)57-19-15-28(16-20-57)10-4-9-27-7-2-1-3-8-27/h1-3,7-8,21-26,28,36-37,42-43,51-52H,4-6,9-20H2,(H,53,55)(H,54,56)/t36-,37-,42-,43+/m0/s1.

What are the key properties of 6-[(2R,5S)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-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-(3-phenylpropyl)piperidin-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 790.95 g/mol, XLogP of 10.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,5S)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-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 123340182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).