2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C49H46F4N6O4 — CID 123342427

About 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 123342427) has the molecular formula C49H46F4N6O4 and a molecular weight of 858.94 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 123342427
• Molecular Formula: C49H46F4N6O4
• Molecular Weight: 858.94 g/mol
• Exact Mass: 858.35
• IUPAC Name: 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CCC(F)(F)Oc1ccccc1CC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)Cc6ccccc6OC(C)(F)F)[nH]c5c4)cc3)cc2[nH]1
• InChI: InChI=1S/C49H46F4N6O4/c1-3-49(52,53)63-43-15-7-5-11-35(43)29-45(61)59-25-9-13-41(59)47-55-37-23-21-33(27-39(37)57-47)31-18-16-30(17-19-31)32-20-22-36-38(26-32)56-46(54-36)40-12-8-24-58(40)44(60)28-34-10-4-6-14-42(34)62-48(2,50)51/h4-7,10-11,14-23,26-27,40-41H,3,8-9,12-13,24-25,28-29H2,1-2H3,(H,54,56)(H,55,57)
• InChIKey: ACBYAQQOFKZULB-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.94
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 123342427) is 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is CCC(F)(F)Oc1ccccc1CC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)Cc6ccccc6OC(C)(F)F)[nH]c5c4)cc3)cc2[nH]1.

What is the InChIKey of 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is ACBYAQQOFKZULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F4N6O4/c1-3-49(52,53)63-43-15-7-5-11-35(43)29-45(61)59-25-9-13-41(59)47-55-37-23-21-33(27-39(37)57-47)31-18-16-30(17-19-31)32-20-22-36-38(26-32)56-46(54-36)40-12-8-24-58(40)44(60)28-34-10-4-6-14-42(34)62-48(2,50)51/h4-7,10-11,14-23,26-27,40-41H,3,8-9,12-13,24-25,28-29H2,1-2H3,(H,54,56)(H,55,57).

What are the key properties of 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?

2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 858.94 g/mol, XLogP of 10.96, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123342427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).