5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

C26H24F3N3O — CID 24785712

IUPAC5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H24F3N3O/c27-26(28,29)23-13-19(12-21(14-23)20-6-7-24(15-30)32-16-20)17-33-18-25(8-10-31-11-9-25)22-4-2-1-3-5-22/h1-7,12-14,16,31H,8-11,17-18H2
InChIKeyTUNPJDGJDUTKTB-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.48
Rot. Bonds6

About 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (PubChem CID 24785712) has the molecular formula C26H24F3N3O and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
PubChem CID24785712
Molecular FormulaC26H24F3N3O
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC Name5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H24F3N3O/c27-26(28,29)23-13-19(12-21(14-23)20-6-7-24(15-30)32-16-20)17-33-18-25(8-10-31-11-9-25)22-4-2-1-3-5-22/h1-7,12-14,16,31H,8-11,17-18H2
InChIKeyTUNPJDGJDUTKTB-UHFFFAOYSA-N
XLogP5.48
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (CID 24785712) is 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The InChIKey is TUNPJDGJDUTKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O/c27-26(28,29)23-13-19(12-21(14-23)20-6-7-24(15-30)32-16-20)17-33-18-25(8-10-31-11-9-25)22-4-2-1-3-5-22/h1-7,12-14,16,31H,8-11,17-18H2.
What are the key properties of 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile has a molecular weight of 451.49 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 24785712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).