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

C22H17ClF3N3O3 — CID 166004286

IUPAC3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=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
InChIKeyPJLLFBLUHXDVBZ-QGZVFWFLSA-N
MW463.84 g/mol
LogP5.99
Rot. Bonds5

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 Name3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
PubChem CID166004286
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name3-chloro-2-[(3R)-1-(2-nitro-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=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
InChIKeyPJLLFBLUHXDVBZ-QGZVFWFLSA-N
XLogP5.99
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).