(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile

C23H22Cl2F2N2O — CID 129059362

About (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile (PubChem CID 129059362) has the molecular formula C23H22Cl2F2N2O and a molecular weight of 451.34 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile
• PubChem CID: 129059362
• Molecular Formula: C23H22Cl2F2N2O
• Molecular Weight: 451.34 g/mol
• Exact Mass: 450.11
• IUPAC Name: (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C23H22Cl2F2N2O/c1-22(2,3)10-19-23(12-28,15-8-7-13(24)9-17(15)26)20(18(11-30)29-19)14-5-4-6-16(25)21(14)27/h4-9,11,18-20,29H,10H2,1-3H3/t18-,19-,20-,23-/m0/s1
• InChIKey: FVLAQRZZMSGXTA-MXBUBSDBSA-N
• XLogP: 5.79
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.34
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile?

The IUPAC name of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile (CID 129059362) is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile.

What is the SMILES notation for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile?

The canonical SMILES for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile is CC(C)(C)C[C@@H]1N[C@@H](C=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile?

The InChIKey is FVLAQRZZMSGXTA-MXBUBSDBSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O/c1-22(2,3)10-19-23(12-28,15-8-7-13(24)9-17(15)26)20(18(11-30)29-19)14-5-4-6-16(25)21(14)27/h4-9,11,18-20,29H,10H2,1-3H3/t18-,19-,20-,23-/m0/s1.

What are the key properties of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile?

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile has a molecular weight of 451.34 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).