4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile

C28H25F6N3O — CID 24799716

IUPAC4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile
SMILESCN1CCC(COCc2cc(C(F)(F)F)cc(-c3ccc(C#N)cc3)n2)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H25F6N3O/c1-37-11-9-26(10-12-37,21-3-2-4-22(13-21)27(29,30)31)18-38-17-24-14-23(28(32,33)34)15-25(36-24)20-7-5-19(16-35)6-8-20/h2-8,13-15H,9-12,17-18H2,1H3
InChIKeyHDQRYKXZUYZDJW-UHFFFAOYSA-N
MW533.52 g/mol
LogP6.84
Rot. Bonds6

About 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile

4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile (PubChem CID 24799716) has the molecular formula C28H25F6N3O and a molecular weight of 533.52 g/mol. Its IUPAC name is 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile
PubChem CID24799716
Molecular FormulaC28H25F6N3O
Molecular Weight533.52 g/mol
Exact Mass533.19
IUPAC Name4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile
SMILESCN1CCC(COCc2cc(C(F)(F)F)cc(-c3ccc(C#N)cc3)n2)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H25F6N3O/c1-37-11-9-26(10-12-37,21-3-2-4-22(13-21)27(29,30)31)18-38-17-24-14-23(28(32,33)34)15-25(36-24)20-7-5-19(16-35)6-8-20/h2-8,13-15H,9-12,17-18H2,1H3
InChIKeyHDQRYKXZUYZDJW-UHFFFAOYSA-N
XLogP6.84
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile with MolForge

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Related Compounds

2-(4-fluorophenyl)-6-[2-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-4-(trifluoromethyl)pyridine
CID 68879357
2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine
CID 24800056
4-chloro-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-6-(trifluoromethyl)pyridine
CID 24801627
4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
CID 58993583
1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole
CID 25160969
3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine
CID 58993531
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
4-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-1-methyl-6-(trifluoromethyl)benzotriazole
CID 25160848
3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile
CID 142248145
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11524537
4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67405088

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile (CID 24799716) is 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile is CN1CCC(COCc2cc(C(F)(F)F)cc(-c3ccc(C#N)cc3)n2)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile?
The InChIKey is HDQRYKXZUYZDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N3O/c1-37-11-9-26(10-12-37,21-3-2-4-22(13-21)27(29,30)31)18-38-17-24-14-23(28(32,33)34)15-25(36-24)20-7-5-19(16-35)6-8-20/h2-8,13-15H,9-12,17-18H2,1H3.
What are the key properties of 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile?
4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile has a molecular weight of 533.52 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 24799716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).