4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile

C26H25F3N4O — CID 24800230

IUPAC4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile
SMILESCN1CCC(COCc2cc(C(F)(F)F)cc(-c3ccc(C#N)cc3)n2)(c2ccncc2)CC1
InChIInChI=1S/C26H25F3N4O/c1-33-12-8-25(9-13-33,21-6-10-31-11-7-21)18-34-17-23-14-22(26(27,28)29)15-24(32-23)20-4-2-19(16-30)3-5-20/h2-7,10-11,14-15H,8-9,12-13,17-18H2,1H3
InChIKeyJDACFBOYDONJKV-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.21
Rot. Bonds6

About 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile

4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile (PubChem CID 24800230) has the molecular formula C26H25F3N4O and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile
PubChem CID24800230
Molecular FormulaC26H25F3N4O
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile
SMILESCN1CCC(COCc2cc(C(F)(F)F)cc(-c3ccc(C#N)cc3)n2)(c2ccncc2)CC1
InChIInChI=1S/C26H25F3N4O/c1-33-12-8-25(9-13-33,21-6-10-31-11-7-21)18-34-17-23-14-22(26(27,28)29)15-24(32-23)20-4-2-19(16-30)3-5-20/h2-7,10-11,14-15H,8-9,12-13,17-18H2,1H3
InChIKeyJDACFBOYDONJKV-UHFFFAOYSA-N
XLogP5.21
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 24785712
6-[(1-Methyl-4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 24801459
2-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 58993510
6-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 58993629
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-(pyridin-2-ylmethyl)piperazine
CID 44358456
2-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine
CID 71541376
2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine
CID 71541470
2-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-(2-methylprop-1-enyl)-4-(trifluoromethyl)pyridine
CID 71541471
2-Cyclopropyl-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]pyridine-4-carbonitrile
CID 71541575
Ethanamine, N,N-dimethyl-2-((4'-methyl(2,2'-bipyridin)-4-yl)methoxy)-
CID 184101
4-(4-Fluorophenyl)-5-((2-((5-fluoropyridin-3-yl)methoxy)ethyl)(methyl)amino)picolinonitrile
CID 122539735
2-(2,6-Difluorophenyl)4-[4-(2-n-propylpyridin-5-yl)phenyl]oxazoline
CID 18755937

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile (CID 24800230) is 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile is CN1CCC(COCc2cc(C(F)(F)F)cc(-c3ccc(C#N)cc3)n2)(c2ccncc2)CC1.
What is the InChIKey of 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile?
The InChIKey is JDACFBOYDONJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O/c1-33-12-8-25(9-13-33,21-6-10-31-11-7-21)18-34-17-23-14-22(26(27,28)29)15-24(32-23)20-4-2-19(16-30)3-5-20/h2-7,10-11,14-15H,8-9,12-13,17-18H2,1H3.
What are the key properties of 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile?
4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile has a molecular weight of 466.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1-methyl-4-pyridin-4-ylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 24800230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).