2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride

C21H22ClF3N2O2 — CID 162352228

IUPAC2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride
SMILESCc1cc2c(C(F)(F)F)ccc(COc3cccc(C4CCNCC4)n3)c2o1.Cl
InChIInChI=1S/C21H21F3N2O2.ClH/c1-13-11-16-17(21(22,23)24)6-5-15(20(16)28-13)12-27-19-4-2-3-18(26-19)14-7-9-25-10-8-14;/h2-6,11,14,25H,7-10,12H2,1H3;1H
InChIKeyDIXSQPNIXZBABZ-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.62
Rot. Bonds4

About 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride

2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride (PubChem CID 162352228) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride.

Molecular Properties

Compound Name2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride
PubChem CID162352228
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride
SMILESCc1cc2c(C(F)(F)F)ccc(COc3cccc(C4CCNCC4)n3)c2o1.Cl
InChIInChI=1S/C21H21F3N2O2.ClH/c1-13-11-16-17(21(22,23)24)6-5-15(20(16)28-13)12-27-19-4-2-3-18(26-19)14-7-9-25-10-8-14;/h2-6,11,14,25H,7-10,12H2,1H3;1H
InChIKeyDIXSQPNIXZBABZ-UHFFFAOYSA-N
XLogP5.62
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride?
The IUPAC name of 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride (CID 162352228) is 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride.
What is the SMILES notation for 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride?
The canonical SMILES for 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride is Cc1cc2c(C(F)(F)F)ccc(COc3cccc(C4CCNCC4)n3)c2o1.Cl.
What is the InChIKey of 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride?
The InChIKey is DIXSQPNIXZBABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2.ClH/c1-13-11-16-17(21(22,23)24)6-5-15(20(16)28-13)12-27-19-4-2-3-18(26-19)14-7-9-25-10-8-14;/h2-6,11,14,25H,7-10,12H2,1H3;1H.
What are the key properties of 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride?
2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride has a molecular weight of 426.87 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-(trifluoromethyl)-1-benzofuran-7-yl]methoxy]-6-piperidin-4-ylpyridine;hydrochloride is sourced from PubChem (CID 162352228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).