2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine

C21H22F3N5O — CID 166706029

IUPAC2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESC=COc1cc(C(F)(F)F)cnc1C1CCN(Cc2nc3ncccc3n2C)CC1
InChIInChI=1S/C21H22F3N5O/c1-3-30-17-11-15(21(22,23)24)12-26-19(17)14-6-9-29(10-7-14)13-18-27-20-16(28(18)2)5-4-8-25-20/h3-5,8,11-12,14H,1,6-7,9-10,13H2,2H3
InChIKeyXWXUGBUZBGDLQC-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.28
Rot. Bonds5

About 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine

2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (PubChem CID 166706029) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
PubChem CID166706029
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESC=COc1cc(C(F)(F)F)cnc1C1CCN(Cc2nc3ncccc3n2C)CC1
InChIInChI=1S/C21H22F3N5O/c1-3-30-17-11-15(21(22,23)24)12-26-19(17)14-6-9-29(10-7-14)13-18-27-20-16(28(18)2)5-4-8-25-20/h3-5,8,11-12,14H,1,6-7,9-10,13H2,2H3
InChIKeyXWXUGBUZBGDLQC-UHFFFAOYSA-N
XLogP4.28
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (CID 166706029) is 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is C=COc1cc(C(F)(F)F)cnc1C1CCN(Cc2nc3ncccc3n2C)CC1.
What is the InChIKey of 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The InChIKey is XWXUGBUZBGDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-3-30-17-11-15(21(22,23)24)12-26-19(17)14-6-9-29(10-7-14)13-18-27-20-16(28(18)2)5-4-8-25-20/h3-5,8,11-12,14H,1,6-7,9-10,13H2,2H3.
What are the key properties of 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine has a molecular weight of 417.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-ethenoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 166706029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).