2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine

C21H23F3N4O — CID 25008958

IUPAC2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCOc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1
InChIInChI=1S/C21H23F3N4O/c1-27-17-4-3-9-25-20(17)26-19(27)13-28-10-7-14(8-11-28)16-6-5-15(21(22,23)24)12-18(16)29-2/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3
InChIKeyOQNTWJNDKUVZAQ-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.38
Rot. Bonds4

About 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine

2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (PubChem CID 25008958) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
PubChem CID25008958
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCOc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1
InChIInChI=1S/C21H23F3N4O/c1-27-17-4-3-9-25-20(17)26-19(27)13-28-10-7-14(8-11-28)16-6-5-15(21(22,23)24)12-18(16)29-2/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3
InChIKeyOQNTWJNDKUVZAQ-UHFFFAOYSA-N
XLogP4.38
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (CID 25008958) is 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is COc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1.
What is the InChIKey of 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The InChIKey is OQNTWJNDKUVZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-27-17-4-3-9-25-20(17)26-19(27)13-28-10-7-14(8-11-28)16-6-5-15(21(22,23)24)12-18(16)29-2/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3.
What are the key properties of 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine has a molecular weight of 404.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 25008958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).