3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C17H21ClF3N5O — CID 55559992

IUPAC3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1
InChIInChI=1S/C17H21ClF3N5O/c1-16(2,3)15-23-13(27-24-15)10-25-4-6-26(7-5-25)14-12(18)8-11(9-22-14)17(19,20)21/h8-9H,4-7,10H2,1-3H3
InChIKeyAAUOXRVWKGTSSW-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.76
Rot. Bonds3

About 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 55559992) has the molecular formula C17H21ClF3N5O and a molecular weight of 403.84 g/mol. Its IUPAC name is 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID55559992
Molecular FormulaC17H21ClF3N5O
Molecular Weight403.84 g/mol
Exact Mass403.14
IUPAC Name3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1
InChIInChI=1S/C17H21ClF3N5O/c1-16(2,3)15-23-13(27-24-15)10-25-4-6-26(7-5-25)14-12(18)8-11(9-22-14)17(19,20)21/h8-9H,4-7,10H2,1-3H3
InChIKeyAAUOXRVWKGTSSW-UHFFFAOYSA-N
XLogP3.76
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 26044680
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 47520892
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 166601215
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 27207667
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 8908387
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2-oxazole
CID 24585672
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
CID 1478430
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 112827228
methyl 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]furan-3-carboxylate
CID 24620961
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
CID 20785846
ethyl 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
CID 47028641
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 120847374

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 55559992) is 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is CC(C)(C)c1noc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1.
What is the InChIKey of 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is AAUOXRVWKGTSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N5O/c1-16(2,3)15-23-13(27-24-15)10-25-4-6-26(7-5-25)14-12(18)8-11(9-22-14)17(19,20)21/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 403.84 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55559992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).