6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile

C20H20F3N3O — CID 56743746

IUPAC6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)16-4-1-3-15(11-16)12-19(14-27)7-9-26(10-8-19)18-6-2-5-17(13-24)25-18/h1-6,11,27H,7-10,12,14H2
InChIKeyRERVOSPGWCALJP-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.79
Rot. Bonds4

About 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile

6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 56743746) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID56743746
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)16-4-1-3-15(11-16)12-19(14-27)7-9-26(10-8-19)18-6-2-5-17(13-24)25-18/h1-6,11,27H,7-10,12,14H2
InChIKeyRERVOSPGWCALJP-UHFFFAOYSA-N
XLogP3.79
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile (CID 56743746) is 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile is N#Cc1cccc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is RERVOSPGWCALJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c21-20(22,23)16-4-1-3-15(11-16)12-19(14-27)7-9-26(10-8-19)18-6-2-5-17(13-24)25-18/h1-6,11,27H,7-10,12,14H2.
What are the key properties of 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile?
6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 375.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 56743746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).