(2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

C52H54F4N8O2 — CID 91217374

About (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

(2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 91217374) has the molecular formula C52H54F4N8O2 and a molecular weight of 899.05 g/mol. Its IUPAC name is (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• PubChem CID: 91217374
• Molecular Formula: C52H54F4N8O2
• Molecular Weight: 899.05 g/mol
• Exact Mass: 898.43
• IUPAC Name: (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: O=C([C@@H](c1ccccc1)N1CCCCC1)N1CC(F)(F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(F)(F)CN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C52H54F4N8O2/c53-51(54)29-43(63(33-51)49(65)45(39-13-5-1-6-14-39)61-25-9-3-10-26-61)47-57-31-41(59-47)37-21-17-35(18-22-37)36-19-23-38(24-20-36)42-32-58-48(60-42)44-30-52(55,56)34-64(44)50(66)46(40-15-7-2-8-16-40)62-27-11-4-12-28-62/h1-2,5-8,13-24,31-32,43-46H,3-4,9-12,25-30,33-34H2,(H,57,59)(H,58,60)/t43?,44?,45-,46-/m1/s1
• InChIKey: VOCZDPISQHKZSQ-BABCKQIPSA-N
• XLogP: 10.41
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.05
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The IUPAC name of (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 91217374) is (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

What is the SMILES notation for (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The canonical SMILES for (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is O=C([C@@H](c1ccccc1)N1CCCCC1)N1CC(F)(F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(F)(F)CN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The InChIKey is VOCZDPISQHKZSQ-BABCKQIPSA-N. The full InChI is InChI=1S/C52H54F4N8O2/c53-51(54)29-43(63(33-51)49(65)45(39-13-5-1-6-14-39)61-25-9-3-10-26-61)47-57-31-41(59-47)37-21-17-35(18-22-37)36-19-23-38(24-20-36)42-32-58-48(60-42)44-30-52(55,56)34-64(44)50(66)46(40-15-7-2-8-16-40)62-27-11-4-12-28-62/h1-2,5-8,13-24,31-32,43-46H,3-4,9-12,25-30,33-34H2,(H,57,59)(H,58,60)/t43?,44?,45-,46-/m1/s1.

What are the key properties of (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

(2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 899.05 g/mol, XLogP of 10.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[5-[4-[4-[2-[4,4-difluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 91217374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).