3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile

C21H18F3N5O — CID 24731613

IUPAC3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(c3nc(-c4ccc(C(F)(F)F)nc4)no3)CC2)c1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)18-5-4-17(12-26-18)19-27-20(30-28-19)16-6-8-29(9-7-16)13-15-3-1-2-14(10-15)11-25/h1-5,10,12,16H,6-9,13H2
InChIKeyQYCPHKGPNGFPQA-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.40
Rot. Bonds4

About 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile

3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 24731613) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID24731613
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(c3nc(-c4ccc(C(F)(F)F)nc4)no3)CC2)c1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)18-5-4-17(12-26-18)19-27-20(30-28-19)16-6-8-29(9-7-16)13-15-3-1-2-14(10-15)11-25/h1-5,10,12,16H,6-9,13H2
InChIKeyQYCPHKGPNGFPQA-UHFFFAOYSA-N
XLogP4.40
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

N-(2-phenylcyclopropyl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 44232522
4-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-N-(4-(trifluoromethyl)phenyl)piperidine-1-carboxamide
CID 44236320
(4-Pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523981
6-[4-[3-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 44523982
N-(2-phenylcyclopropyl)-4-(3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 45272510
5-(4-Cyano-3-methylphenyl)-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyridine-3-carbonitrile
CID 73755152
N-methyl-1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-N-[3-(trifluoromethyl)benzyl]methanamine
CID 16187375
1-(5-ethylpyridin-2-yl)-N-methyl-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine
CID 16190039
N-((1R,2S)-2-phenylcyclopropyl)-4-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 44235863
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-3-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamide
CID 57399385
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamide
CID 57399452
N-[phenyl(pyridin-4-yl)methyl]-3-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamide
CID 57402919

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile (CID 24731613) is 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(c3nc(-c4ccc(C(F)(F)F)nc4)no3)CC2)c1.
What is the InChIKey of 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is QYCPHKGPNGFPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)18-5-4-17(12-26-18)19-27-20(30-28-19)16-6-8-29(9-7-16)13-15-3-1-2-14(10-15)11-25/h1-5,10,12,16H,6-9,13H2.
What are the key properties of 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile?
3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 413.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24731613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).