4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one

C20H26F3N5O2 — CID 39917974

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C20H26F3N5O2/c1-19(2,3)18-25-16(30-26-18)5-4-6-17(29)28-11-9-27(10-12-28)15-8-7-14(13-24-15)20(21,22)23/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyCMWBIAIQOGRART-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.45
Rot. Bonds5

About 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 39917974) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
PubChem CID39917974
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C20H26F3N5O2/c1-19(2,3)18-25-16(30-26-18)5-4-6-17(29)28-11-9-27(10-12-28)15-8-7-14(13-24-15)20(21,22)23/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyCMWBIAIQOGRART-UHFFFAOYSA-N
XLogP3.45
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 38590366
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 38497213
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]butanamide
CID 55747104
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butan-1-one
CID 55668574
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
1-(5-chlorothiophen-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 4839897
2-[4-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55668049
1-(3,4-dimethoxyphenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 17459527
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 146125776
2,5-dimethyl-N-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 31203636

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (CID 39917974) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is CC(C)(C)c1noc(CCCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The InChIKey is CMWBIAIQOGRART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-19(2,3)18-25-16(30-26-18)5-4-6-17(29)28-11-9-27(10-12-28)15-8-7-14(13-24-15)20(21,22)23/h7-8,13H,4-6,9-12H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 425.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 39917974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).