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

C17H14Cl3F3N2 — CID 25100545

IUPAC2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine
SMILESCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C17H14Cl3F3N2/c1-10-2-3-14(24-15(10)20)25-5-4-16(9-25,17(21,22)23)11-6-12(18)8-13(19)7-11/h2-3,6-8H,4-5,9H2,1H3
InChIKeyXNKILNYXFGIJBD-UHFFFAOYSA-N
MW409.67 g/mol
LogP6.06
Rot. Bonds2

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

2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine (PubChem CID 25100545) has the molecular formula C17H14Cl3F3N2 and a molecular weight of 409.67 g/mol. Its IUPAC name is 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine.

Molecular Properties

Compound Name2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine
PubChem CID25100545
Molecular FormulaC17H14Cl3F3N2
Molecular Weight409.67 g/mol
Exact Mass408.02
IUPAC Name2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine
SMILESCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C17H14Cl3F3N2/c1-10-2-3-14(24-15(10)20)25-5-4-16(9-25,17(21,22)23)11-6-12(18)8-13(19)7-11/h2-3,6-8H,4-5,9H2,1H3
InChIKeyXNKILNYXFGIJBD-UHFFFAOYSA-N
XLogP6.06
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.67
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine?
The IUPAC name of 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine (CID 25100545) is 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine.
What is the SMILES notation for 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine?
The canonical SMILES for 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine is Cc1ccc(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]-3-methylpyridine?
The InChIKey is XNKILNYXFGIJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3F3N2/c1-10-2-3-14(24-15(10)20)25-5-4-16(9-25,17(21,22)23)11-6-12(18)8-13(19)7-11/h2-3,6-8H,4-5,9H2,1H3.
What are the key properties of 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine?
2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine has a molecular weight of 409.67 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine is sourced from PubChem (CID 25100545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).