(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid

C25H26Cl2F2N2O2 — CID 70941690

About (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid

(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid (PubChem CID 70941690) has the molecular formula C25H26Cl2F2N2O2 and a molecular weight of 495.40 g/mol. Its IUPAC name is (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 70941690
• Molecular Formula: C25H26Cl2F2N2O2
• Molecular Weight: 495.40 g/mol
• Exact Mass: 494.13
• IUPAC Name: (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(C)(C)CC1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C25H26Cl2F2N2O2/c1-13(2)24(3,4)11-19-25(12-30,16-9-8-14(26)10-18(16)28)20(22(31-19)23(32)33)15-6-5-7-17(27)21(15)29/h5-10,13,19-20,22,31H,11H2,1-4H3,(H,32,33)/t19?,20-,22+,25+/m0/s1
• InChIKey: HKYZUJQVYULRIJ-VMGVDVKXSA-N
• XLogP: 6.31
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid (CID 70941690) is (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid is CC(C)C(C)(C)CC1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid?

The InChIKey is HKYZUJQVYULRIJ-VMGVDVKXSA-N. The full InChI is InChI=1S/C25H26Cl2F2N2O2/c1-13(2)24(3,4)11-19-25(12-30,16-9-8-14(26)10-18(16)28)20(22(31-19)23(32)33)15-6-5-7-17(27)21(15)29/h5-10,13,19-20,22,31H,11H2,1-4H3,(H,32,33)/t19?,20-,22+,25+/m0/s1.

What are the key properties of (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid?

(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 495.40 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70941690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).