3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine

C22H17ClF3N3O3 — CID 166004286

About 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine

3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine (PubChem CID 166004286) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
• PubChem CID: 166004286
• Molecular Formula: C22H17ClF3N3O3
• Molecular Weight: 463.84 g/mol
• Exact Mass: 463.09
• IUPAC Name: 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
• SMILES: O=[N+]([O-])c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ncc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C22H17ClF3N3O3/c23-18-11-16(22(24,25)26)12-27-21(18)32-17-8-9-28(13-17)19-7-6-15(10-20(19)29(30)31)14-4-2-1-3-5-14/h1-7,10-12,17H,8-9,13H2/t17-/m1/s1
• InChIKey: PJLLFBLUHXDVBZ-QGZVFWFLSA-N
• XLogP: 5.99
• TPSA: 68.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.84
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine?

The IUPAC name of 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine (CID 166004286) is 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine.

What is the SMILES notation for 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine?

The canonical SMILES for 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine is O=[N+]([O-])c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ncc(C(F)(F)F)cc2Cl)C1.

What is the InChIKey of 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine?

The InChIKey is PJLLFBLUHXDVBZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c23-18-11-16(22(24,25)26)12-27-21(18)32-17-8-9-28(13-17)19-7-6-15(10-20(19)29(30)31)14-4-2-1-3-5-14/h1-7,10-12,17H,8-9,13H2/t17-/m1/s1.

What are the key properties of 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine?

3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine has a molecular weight of 463.84 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 166004286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).