(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate

C30H23Cl2F5N2O3 — CID 87344789

About (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate (PubChem CID 87344789) has the molecular formula C30H23Cl2F5N2O3 and a molecular weight of 625.42 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate
• PubChem CID: 87344789
• Molecular Formula: C30H23Cl2F5N2O3
• Molecular Weight: 625.42 g/mol
• Exact Mass: 624.10
• IUPAC Name: (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate
• SMILES: CC(C)(C[C@@H]1N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)c1ccccc1
• InChI: InChI=1S/C30H23Cl2F5N2O3/c1-28(2,16-7-4-3-5-8-16)14-22-29(15-38,19-12-11-17(31)13-21(19)33)23(18-9-6-10-20(32)24(18)34)25(39-22)26(40)42-27(41)30(35,36)37/h3-13,22-23,25,39H,14H2,1-2H3/t22-,23-,25+,29-/m0/s1
• InChIKey: DYRUHIKRDGTKDJ-ILRKGFAZSA-N
• XLogP: 7.16
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.42
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate (CID 87344789) is (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate is CC(C)(C[C@@H]1N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)c1ccccc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate?

The InChIKey is DYRUHIKRDGTKDJ-ILRKGFAZSA-N. The full InChI is InChI=1S/C30H23Cl2F5N2O3/c1-28(2,16-7-4-3-5-8-16)14-22-29(15-38,19-12-11-17(31)13-21(19)33)23(18-9-6-10-20(32)24(18)34)25(39-22)26(40)42-27(41)30(35,36)37/h3-13,22-23,25,39H,14H2,1-2H3/t22-,23-,25+,29-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate?

(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 625.42 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 87344789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).