(2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

C51H55F3N8O2 — CID 70956800

About (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

(2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 70956800) has the molecular formula C51H55F3N8O2 and a molecular weight of 869.05 g/mol. Its IUPAC name is (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
• PubChem CID: 70956800
• Molecular Formula: C51H55F3N8O2
• Molecular Weight: 869.05 g/mol
• Exact Mass: 868.44
• IUPAC Name: (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
• SMILES: O=C([C@@H](c1ccccc1)N1CCCC1)N1CCC[C@H]1C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCC5)[nH]4)cc3)c(C(F)(F)F)c2)N1
• InChI: InChI=1S/C51H55F3N8O2/c52-51(53,54)40-31-38(42-33-56-48(58-42)44-18-12-30-62(44)50(64)46(60-27-9-10-28-60)37-15-5-2-6-16-37)23-24-39(40)34-19-21-35(22-20-34)41-32-55-47(57-41)43-17-11-29-61(43)49(63)45(59-25-7-8-26-59)36-13-3-1-4-14-36/h1-6,13-16,19-24,31-32,42-46H,7-12,17-18,25-30,33H2,(H,55,57)(H,56,58)/t42?,43-,44-,45+,46+/m0/s1
• InChIKey: FMSMSGUZMXSGSJ-SHXNUKLASA-N
• XLogP: 9.13
• TPSA: 100.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.05
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?

The IUPAC name of (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 70956800) is (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

What is the SMILES notation for (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?

The canonical SMILES for (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is O=C([C@@H](c1ccccc1)N1CCCC1)N1CCC[C@H]1C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCC5)[nH]4)cc3)c(C(F)(F)F)c2)N1.

What is the InChIKey of (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?

The InChIKey is FMSMSGUZMXSGSJ-SHXNUKLASA-N. The full InChI is InChI=1S/C51H55F3N8O2/c52-51(53,54)40-31-38(42-33-56-48(58-42)44-18-12-30-62(44)50(64)46(60-27-9-10-28-60)37-15-5-2-6-16-37)23-24-39(40)34-19-21-35(22-20-34)41-32-55-47(57-41)43-17-11-29-61(43)49(63)45(59-25-7-8-26-59)36-13-3-1-4-14-36/h1-6,13-16,19-24,31-32,42-46H,7-12,17-18,25-30,33H2,(H,55,57)(H,56,58)/t42?,43-,44-,45+,46+/m0/s1.

What are the key properties of (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?

(2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 869.05 g/mol, XLogP of 9.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 70956800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).