4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

C24H26Cl2F2N2O2 — CID 123490694

About 4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 123490694) has the molecular formula C24H26Cl2F2N2O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
• PubChem CID: 123490694
• Molecular Formula: C24H26Cl2F2N2O2
• Molecular Weight: 483.39 g/mol
• Exact Mass: 482.13
• IUPAC Name: 4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
• SMILES: CC(C)(C)CC1N(CC(O)O)CC(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C24H26Cl2F2N2O2/c1-23(2,3)10-20-24(13-29,16-8-7-14(25)9-19(16)27)17(11-30(20)12-21(31)32)15-5-4-6-18(26)22(15)28/h4-9,17,20-21,31-32H,10-12H2,1-3H3
• InChIKey: ROTPLFHOQGQXQY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 67.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.39
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (CID 123490694) is 4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.

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

The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is CC(C)(C)CC1N(CC(O)O)CC(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.

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

The InChIKey is ROTPLFHOQGQXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F2N2O2/c1-23(2,3)10-20-24(13-29,16-8-7-14(25)9-19(16)27)17(11-30(20)12-21(31)32)15-5-4-6-18(26)22(15)28/h4-9,17,20-21,31-32H,10-12H2,1-3H3.

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

4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 483.39 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 123490694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).