1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

C57H59F6N7O4 — CID 91333772

About 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (PubChem CID 91333772) has the molecular formula C57H59F6N7O4 and a molecular weight of 1020.13 g/mol. Its IUPAC name is 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
• PubChem CID: 91333772
• Molecular Formula: C57H59F6N7O4
• Molecular Weight: 1020.13 g/mol
• Exact Mass: 1019.45
• IUPAC Name: 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
• SMILES: COC(C(=O)N1CCCC1c1nc2ccc(C3CCC(c4ccc5nc(C6C(C)CCN6C(=O)C(OC)(c6ccccc6)C(F)(F)F)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C57H59F6N7O4/c1-34-29-31-69(52(72)55(74-6,57(61,62)63)39-16-11-8-12-17-39)48(34)50-65-42-26-20-36(33-44(42)67-50)46-28-27-45(70(46)40-23-21-37(22-24-40)53(2,3)4)35-19-25-41-43(32-35)66-49(64-41)47-18-13-30-68(47)51(71)54(73-5,56(58,59)60)38-14-9-7-10-15-38/h7-12,14-17,19-26,32-34,45-48H,13,18,27-31H2,1-6H3,(H,64,66)(H,65,67)
• InChIKey: BPTLAGMYFMLANY-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 119.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.13
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?

The IUPAC name of 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (CID 91333772) is 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.

What is the SMILES notation for 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?

The canonical SMILES for 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is COC(C(=O)N1CCCC1c1nc2ccc(C3CCC(c4ccc5nc(C6C(C)CCN6C(=O)C(OC)(c6ccccc6)C(F)(F)F)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?

The InChIKey is BPTLAGMYFMLANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59F6N7O4/c1-34-29-31-69(52(72)55(74-6,57(61,62)63)39-16-11-8-12-17-39)48(34)50-65-42-26-20-36(33-44(42)67-50)46-28-27-45(70(46)40-23-21-37(22-24-40)53(2,3)4)35-19-25-41-43(32-35)66-49(64-41)47-18-13-30-68(47)51(71)54(73-5,56(58,59)60)38-14-9-7-10-15-38/h7-12,14-17,19-26,32-34,45-48H,13,18,27-31H2,1-6H3,(H,64,66)(H,65,67).

What are the key properties of 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?

1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one has a molecular weight of 1020.13 g/mol, XLogP of 12.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[1-(4-tert-butylphenyl)-5-[2-[3-methyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is sourced from PubChem (CID 91333772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).