(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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

C57H57F6N7O4 — CID 148601140

About (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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

(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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 148601140) has the molecular formula C57H57F6N7O4 and a molecular weight of 1018.12 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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: (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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: 148601140
• Molecular Formula: C57H57F6N7O4
• Molecular Weight: 1018.12 g/mol
• Exact Mass: 1017.44
• IUPAC Name: (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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: CO[C@](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc(C67CC6CCN7C(=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/C57H57F6N7O4/c1-52(2,3)36-20-22-40(23-21-36)70-45(34-18-24-41-43(31-34)65-48(64-41)47-17-12-29-68(47)50(71)54(73-4,56(58,59)60)37-13-8-6-9-14-37)26-27-46(70)35-19-25-42-44(32-35)67-49(66-42)53-33-39(53)28-30-69(53)51(72)55(74-5,57(61,62)63)38-15-10-7-11-16-38/h6-11,13-16,18-25,31-32,39,45-47H,12,17,26-30,33H2,1-5H3,(H,64,65)(H,66,67)/t39?,45-,46-,47+,53?,54+,55+/m1/s1
• InChIKey: NCNLAFRQODRBKR-LJXDJTNPSA-N
• XLogP: 12.14
• 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	1018.12
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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 (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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 148601140) is (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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 (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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 (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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 CO[C@](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc(C67CC6CCN7C(=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 (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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 NCNLAFRQODRBKR-LJXDJTNPSA-N. The full InChI is InChI=1S/C57H57F6N7O4/c1-52(2,3)36-20-22-40(23-21-36)70-45(34-18-24-41-43(31-34)65-48(64-41)47-17-12-29-68(47)50(71)54(73-4,56(58,59)60)37-13-8-6-9-14-37)26-27-46(70)35-19-25-42-44(32-35)67-49(66-42)53-33-39(53)28-30-69(53)51(72)55(74-5,57(61,62)63)38-15-10-7-11-16-38/h6-11,13-16,18-25,31-32,39,45-47H,12,17,26-30,33H2,1-5H3,(H,64,65)(H,66,67)/t39?,45-,46-,47+,53?,54+,55+/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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?

(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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 1018.12 g/mol, XLogP of 12.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-1-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 148601140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).