(2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone

C24H19Cl3F3N3O2 — CID 76609422

About (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone

(2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone (PubChem CID 76609422) has the molecular formula C24H19Cl3F3N3O2 and a molecular weight of 544.79 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone
• PubChem CID: 76609422
• Molecular Formula: C24H19Cl3F3N3O2
• Molecular Weight: 544.79 g/mol
• Exact Mass: 543.05
• IUPAC Name: (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone
• SMILES: CC(Oc1ccc(C(F)(F)F)cn1)C1CN(C(=O)c2ccnc(Cl)c2)CC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H19Cl3F3N3O2/c1-13(35-22-5-3-16(10-32-22)24(28,29)30)17-11-33(23(34)15-6-7-31-21(27)9-15)12-18(17)14-2-4-19(25)20(26)8-14/h2-10,13,17-18H,11-12H2,1H3
• InChIKey: AWCSGRDKKASMDP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.79
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone?

The IUPAC name of (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone (CID 76609422) is (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone is CC(Oc1ccc(C(F)(F)F)cn1)C1CN(C(=O)c2ccnc(Cl)c2)CC1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone?

The InChIKey is AWCSGRDKKASMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3F3N3O2/c1-13(35-22-5-3-16(10-32-22)24(28,29)30)17-11-33(23(34)15-6-7-31-21(27)9-15)12-18(17)14-2-4-19(25)20(26)8-14/h2-10,13,17-18H,11-12H2,1H3.

What are the key properties of (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone?

(2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone has a molecular weight of 544.79 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 76609422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).