(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile

C23H22Cl2F2N2O — CID 173046068

About (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile

(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile (PubChem CID 173046068) has the molecular formula C23H22Cl2F2N2O and a molecular weight of 451.34 g/mol. Its IUPAC name is (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile
• PubChem CID: 173046068
• Molecular Formula: C23H22Cl2F2N2O
• Molecular Weight: 451.34 g/mol
• Exact Mass: 450.11
• IUPAC Name: (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile
• SMILES: CC(C)(C)C[C@@H]1CN(C=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C23H22Cl2F2N2O/c1-22(2,3)10-14-11-29(13-30)21(16-5-4-6-18(25)20(16)27)23(14,12-28)17-8-7-15(24)9-19(17)26/h4-9,13-14,21H,10-11H2,1-3H3/t14-,21-,23-/m1/s1
• InChIKey: OYVIEQVUSZOGCZ-LMIFWLCCSA-N
• XLogP: 6.30
• TPSA: 44.10 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.34
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile?

The IUPAC name of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile (CID 173046068) is (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile.

What is the SMILES notation for (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile?

The canonical SMILES for (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile is CC(C)(C)C[C@@H]1CN(C=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile?

The InChIKey is OYVIEQVUSZOGCZ-LMIFWLCCSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O/c1-22(2,3)10-14-11-29(13-30)21(16-5-4-6-18(25)20(16)27)23(14,12-28)17-8-7-15(24)9-19(17)26/h4-9,13-14,21H,10-11H2,1-3H3/t14-,21-,23-/m1/s1.

What are the key properties of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile?

(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile has a molecular weight of 451.34 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 173046068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).