[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

C21H19ClF3N5O2 — CID 39586467

IUPAC[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H19ClF3N5O2/c1-13-16(6-7-17(26-13)21(23,24)25)20(31)30-10-8-29(9-11-30)12-18-27-19(28-32-18)14-2-4-15(22)5-3-14/h2-7H,8-12H2,1H3
InChIKeyOQPWSQNPVJHRFN-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.07
Rot. Bonds4

About [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 39586467) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID39586467
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H19ClF3N5O2/c1-13-16(6-7-17(26-13)21(23,24)25)20(31)30-10-8-29(9-11-30)12-18-27-19(28-32-18)14-2-4-15(22)5-3-14/h2-7H,8-12H2,1H3
InChIKeyOQPWSQNPVJHRFN-UHFFFAOYSA-N
XLogP4.07
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 47881666
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55791351
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 37083852
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 55501872
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500
4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-methylquinolin-2-one
CID 55791321
1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 127808808
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 24611521

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 39586467) is [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1nc(C(F)(F)F)ccc1C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is OQPWSQNPVJHRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-13-16(6-7-17(26-13)21(23,24)25)20(31)30-10-8-29(9-11-30)12-18-27-19(28-32-18)14-2-4-15(22)5-3-14/h2-7H,8-12H2,1H3.
What are the key properties of [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 465.86 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 39586467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).