[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone

C53H58F2N8O4 — CID 58032095

About [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone

[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 58032095) has the molecular formula C53H58F2N8O4 and a molecular weight of 909.09 g/mol. Its IUPAC name is [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
• PubChem CID: 58032095
• Molecular Formula: C53H58F2N8O4
• Molecular Weight: 909.09 g/mol
• Exact Mass: 908.45
• IUPAC Name: [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
• SMILES: O=C([C@@H]1CCCO1)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H]6CCCO6)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1
• InChI: InChI=1S/C53H58F2N8O4/c54-37-30-36(31-38(55)49(37)60-24-20-33(21-25-60)32-8-2-1-3-9-32)63-43(34-14-16-39-41(28-34)58-50(56-39)45-10-4-22-61(45)52(64)47-12-6-26-66-47)18-19-44(63)35-15-17-40-42(29-35)59-51(57-40)46-11-5-23-62(46)53(65)48-13-7-27-67-48/h1-3,8-9,14-17,28-31,33,43-48H,4-7,10-13,18-27H2,(H,56,58)(H,57,59)/t43-,44-,45+,46+,47+,48+/m1/s1
• InChIKey: CYWRFEAWUJPZSA-WTPKNXGYSA-N
• XLogP: 9.87
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.09
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The IUPAC name of [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 58032095) is [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone.

What is the SMILES notation for [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The canonical SMILES for [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone is O=C([C@@H]1CCCO1)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H]6CCCO6)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1.

What is the InChIKey of [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?

The InChIKey is CYWRFEAWUJPZSA-WTPKNXGYSA-N. The full InChI is InChI=1S/C53H58F2N8O4/c54-37-30-36(31-38(55)49(37)60-24-20-33(21-25-60)32-8-2-1-3-9-32)63-43(34-14-16-39-41(28-34)58-50(56-39)45-10-4-22-61(45)52(64)47-12-6-26-66-47)18-19-44(63)35-15-17-40-42(29-35)59-51(57-40)46-11-5-23-62(46)53(65)48-13-7-27-67-48/h1-3,8-9,14-17,28-31,33,43-48H,4-7,10-13,18-27H2,(H,56,58)(H,57,59)/t43-,44-,45+,46+,47+,48+/m1/s1.

What are the key properties of [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?

[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 909.09 g/mol, XLogP of 9.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 58032095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).