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

C20H20F3N3O — CID 56742482

IUPAC2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)17-6-2-1-4-15(17)12-19(14-27)7-10-26(11-8-19)18-16(13-24)5-3-9-25-18/h1-6,9,27H,7-8,10-12,14H2
InChIKeyFOEUCVWCEDVGAZ-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.79
Rot. Bonds4

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

2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 56742482) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID56742482
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)17-6-2-1-4-15(17)12-19(14-27)7-10-26(11-8-19)18-16(13-24)5-3-9-25-18/h1-6,9,27H,7-8,10-12,14H2
InChIKeyFOEUCVWCEDVGAZ-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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Related Compounds

4-(4-Fluorophenyl)-2-morpholinonicotinonitrile
CID 1488775
4-[[(1S,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
CID 164610202
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
CID 164611084
4-[[(1R,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
CID 164616839
4-[(4-Hydroxycyclohexyl)amino]-6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 164617623
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
CID 164619093
{1-(5,6-Dimethylpyrimidin-4-yl)-4-[2-(trifluoromethyl)benzyl]piperidin-4-yl}methanol
CID 56758079
2-[4-(3,4-Difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]nicotinonitrile
CID 56894979
2-{1-(Cyclohexylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-2-piperazinyl}ethanol
CID 56915142
cis-(1S,5R)-3,3,5-trimethyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexan-1-ol
CID 70687372
{1-(Pyridin-4-ylmethyl)-4-[2-(trifluoromethyl)benzyl]piperidin-4-yl}methanol
CID 16190002
2-[3-Ethyl-3-(hydroxymethyl)-1-piperidinyl]nicotinonitrile
CID 45183630

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 56742482) is 2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is FOEUCVWCEDVGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c21-20(22,23)17-6-2-1-4-15(17)12-19(14-27)7-10-26(11-8-19)18-16(13-24)5-3-9-25-18/h1-6,9,27H,7-8,10-12,14H2.
What are the key properties of 2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile?
2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-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 2-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56742482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).