3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C26H26Cl2F4N2O5 — CID 86640325

About 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86640325) has the molecular formula C26H26Cl2F4N2O5 and a molecular weight of 593.40 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 86640325
• Molecular Formula: C26H26Cl2F4N2O5
• Molecular Weight: 593.40 g/mol
• Exact Mass: 592.12
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(Cl)ccc1C1(C#N)C(CC(C)(C)C)NC(C(=O)O)C1c1cccc(Cl)c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25Cl2FN2O3.C2HF3O2/c1-23(2,3)11-18-24(12-28,15-9-8-13(25)10-17(15)32-4)19(21(29-18)22(30)31)14-6-5-7-16(26)20(14)27;3-2(4,5)1(6)7/h5-10,18-19,21,29H,11H2,1-4H3,(H,30,31);(H,6,7)
• InChIKey: KBVKQAHDCCDZBT-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 119.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.40
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86640325) is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cc(Cl)ccc1C1(C#N)C(CC(C)(C)C)NC(C(=O)O)C1c1cccc(Cl)c1F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KBVKQAHDCCDZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN2O3.C2HF3O2/c1-23(2,3)11-18-24(12-28,15-9-8-13(25)10-17(15)32-4)19(21(29-18)22(30)31)14-6-5-7-16(26)20(14)27;3-2(4,5)1(6)7/h5-10,18-19,21,29H,11H2,1-4H3,(H,30,31);(H,6,7).

What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 593.40 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86640325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).