3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one

C21H23F3N6O2 — CID 52694220

IUPAC3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cn1
InChIInChI=1S/C21H23F3N6O2/c1-28-13-15(12-25-28)5-6-19(31)30-9-7-29(8-10-30)14-18-26-20(27-32-18)16-3-2-4-17(11-16)21(22,23)24/h2-4,11-13H,5-10,14H2,1H3
InChIKeyFHAWRUQOYDENRS-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.77
Rot. Bonds6

About 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one

3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 52694220) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID52694220
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cn1
InChIInChI=1S/C21H23F3N6O2/c1-28-13-15(12-25-28)5-6-19(31)30-9-7-29(8-10-30)14-18-26-20(27-32-18)16-3-2-4-17(11-16)21(22,23)24/h2-4,11-13H,5-10,14H2,1H3
InChIKeyFHAWRUQOYDENRS-UHFFFAOYSA-N
XLogP2.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52550888
3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52551149
2-(4-ethoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042474
2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042382
3-(2-fluorophenoxy)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 134042285
(5-phenyl-1,2-oxazol-3-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134042390
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
(7-methylimidazo[1,2-a]pyridin-2-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 17454255
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
3-[2-oxo-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethyl]quinazolin-4-one
CID 134042471
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
N-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 24595481

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one (CID 52694220) is 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one is Cn1cc(CCC(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FHAWRUQOYDENRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-28-13-15(12-25-28)5-6-19(31)30-9-7-29(8-10-30)14-18-26-20(27-32-18)16-3-2-4-17(11-16)21(22,23)24/h2-4,11-13H,5-10,14H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 448.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52694220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).