1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C25H27F3N6O3 — CID 75614834

IUPAC1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3noc(C4CCCN4Cc4cccc(OC(F)(F)F)c4)n3)ccn2)CC1
InChIInChI=1S/C25H27F3N6O3/c1-17(35)32-10-12-33(13-11-32)22-15-19(7-8-29-22)23-30-24(37-31-23)21-6-3-9-34(21)16-18-4-2-5-20(14-18)36-25(26,27)28/h2,4-5,7-8,14-15,21H,3,6,9-13,16H2,1H3
InChIKeyFQIXGUACWVJMAN-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.04
Rot. Bonds6

About 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 75614834) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID75614834
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3noc(C4CCCN4Cc4cccc(OC(F)(F)F)c4)n3)ccn2)CC1
InChIInChI=1S/C25H27F3N6O3/c1-17(35)32-10-12-33(13-11-32)22-15-19(7-8-29-22)23-30-24(37-31-23)21-6-3-9-34(21)16-18-4-2-5-20(14-18)36-25(26,27)28/h2,4-5,7-8,14-15,21H,3,6,9-13,16H2,1H3
InChIKeyFQIXGUACWVJMAN-UHFFFAOYSA-N
XLogP4.04
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-[5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614823
1-[4-[4-[5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614838
1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 51136828
1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 51136816
1-[4-[2-[3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 75614802
1-[4-[4-[5-(1-cyclohexylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614809
2-[3-[[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 95719382
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378
5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
CID 162873515
1-[2-[3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68690074
4-[4-[5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 75130983
3-(3-methylphenyl)-5-[(6S)-5-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole
CID 26744868

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 75614834) is 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-c3noc(C4CCCN4Cc4cccc(OC(F)(F)F)c4)n3)ccn2)CC1.
What is the InChIKey of 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is FQIXGUACWVJMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-17(35)32-10-12-33(13-11-32)22-15-19(7-8-29-22)23-30-24(37-31-23)21-6-3-9-34(21)16-18-4-2-5-20(14-18)36-25(26,27)28/h2,4-5,7-8,14-15,21H,3,6,9-13,16H2,1H3.
What are the key properties of 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 516.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 75614834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).