2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

C17H12Cl3F3N2O2 — CID 25100397

About 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 25100397) has the molecular formula C17H12Cl3F3N2O2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 25100397
• Molecular Formula: C17H12Cl3F3N2O2
• Molecular Weight: 439.65 g/mol
• Exact Mass: 437.99
• IUPAC Name: 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1Cl
• InChI: InChI=1S/C17H12Cl3F3N2O2/c18-10-5-9(6-11(19)7-10)16(17(21,22)23)3-4-25(8-16)13-2-1-12(15(26)27)14(20)24-13/h1-2,5-7H,3-4,8H2,(H,26,27)
• InChIKey: MJDKMPQJWUVKQH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 25100397) is 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1Cl.

What is the InChIKey of 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is MJDKMPQJWUVKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3F3N2O2/c18-10-5-9(6-11(19)7-10)16(17(21,22)23)3-4-25(8-16)13-2-1-12(15(26)27)14(20)24-13/h1-2,5-7H,3-4,8H2,(H,26,27).

What are the key properties of 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?

2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 439.65 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 25100397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).