(2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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

C56H57F6N7O4 — CID 59616836

About (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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

(2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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 59616836) has the molecular formula C56H57F6N7O4 and a molecular weight of 1006.10 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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: (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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: 59616836
• Molecular Formula: C56H57F6N7O4
• Molecular Weight: 1006.10 g/mol
• Exact Mass: 1005.44
• IUPAC Name: (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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: CO[C@@](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=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/C56H57F6N7O4/c1-52(2,3)36-22-24-39(25-23-36)69-44(34-20-26-40-42(32-34)65-48(63-40)46-18-12-30-67(46)50(70)53(72-4,55(57,58)59)37-14-8-6-9-15-37)28-29-45(69)35-21-27-41-43(33-35)66-49(64-41)47-19-13-31-68(47)51(71)54(73-5,56(60,61)62)38-16-10-7-11-17-38/h6-11,14-17,20-27,32-33,44-47H,12-13,18-19,28-31H2,1-5H3,(H,63,65)(H,64,66)/t44-,45-,46+,47+,53-,54-/m1/s1
• InChIKey: ZQQKKLQISRVHHJ-QYMRYLPPSA-N
• XLogP: 12.35
• TPSA: 119.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.10
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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 (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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 59616836) is (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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 (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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 (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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 CO[C@@](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=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 (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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 ZQQKKLQISRVHHJ-QYMRYLPPSA-N. The full InChI is InChI=1S/C56H57F6N7O4/c1-52(2,3)36-22-24-39(25-23-36)69-44(34-20-26-40-42(32-34)65-48(63-40)46-18-12-30-67(46)50(70)53(72-4,55(57,58)59)37-14-8-6-9-15-37)28-29-45(69)35-21-27-41-43(33-35)66-49(64-41)47-19-13-31-68(47)51(71)54(73-5,56(60,61)62)38-16-10-7-11-17-38/h6-11,14-17,20-27,32-33,44-47H,12-13,18-19,28-31H2,1-5H3,(H,63,65)(H,64,66)/t44-,45-,46+,47+,53-,54-/m1/s1.

What are the key properties of (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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?

(2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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 1006.10 g/mol, XLogP of 12.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-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 59616836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).