[(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate

C32H32Cl2F5N5O3 — CID 87278422

About [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate

[(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate (PubChem CID 87278422) has the molecular formula C32H32Cl2F5N5O3 and a molecular weight of 700.54 g/mol. Its IUPAC name is [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate
• PubChem CID: 87278422
• Molecular Formula: C32H32Cl2F5N5O3
• Molecular Weight: 700.54 g/mol
• Exact Mass: 699.18
• IUPAC Name: [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate
• SMILES: CN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)OC[C@H](Cc1cnc[nH]1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C32H32Cl2F5N5O3/c1-30(2,3)12-24-31(15-40,21-9-8-17(33)10-23(21)35)25(20-6-5-7-22(34)26(20)36)27(44(24)4)28(45)47-14-19(11-18-13-41-16-42-18)43-29(46)32(37,38)39/h5-10,13,16,19,24-25,27H,11-12,14H2,1-4H3,(H,41,42)(H,43,46)/t19-,24-,25-,27+,31-/m0/s1
• InChIKey: BNKDYHOYOJXPGB-GXSDGTQASA-N
• XLogP: 6.49
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.54
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate (CID 87278422) is [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate is CN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)OC[C@H](Cc1cnc[nH]1)NC(=O)C(F)(F)F.

What is the InChIKey of [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate?

The InChIKey is BNKDYHOYOJXPGB-GXSDGTQASA-N. The full InChI is InChI=1S/C32H32Cl2F5N5O3/c1-30(2,3)12-24-31(15-40,21-9-8-17(33)10-23(21)35)25(20-6-5-7-22(34)26(20)36)27(44(24)4)28(45)47-14-19(11-18-13-41-16-42-18)43-29(46)32(37,38)39/h5-10,13,16,19,24-25,27H,11-12,14H2,1-4H3,(H,41,42)(H,43,46)/t19-,24-,25-,27+,31-/m0/s1.

What are the key properties of [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate?

[(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 700.54 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 87278422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).