tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate

C23H24F3N5O3 — CID 138749003

IUPACtert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)cn2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H24F3N5O3/c1-22(2,3)33-21(32)30-11-12-31(17(14-30)15-7-5-4-6-8-15)18-10-9-16(13-27-18)19-28-20(34-29-19)23(24,25)26/h4-10,13,17H,11-12,14H2,1-3H3/t17-/m1/s1
InChIKeyYVSGMYSRORHHNJ-QGZVFWFLSA-N
MW475.47 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 138749003) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID138749003
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Nametert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)cn2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H24F3N5O3/c1-22(2,3)33-21(32)30-11-12-31(17(14-30)15-7-5-4-6-8-15)18-10-9-16(13-27-18)19-28-20(34-29-19)23(24,25)26/h4-10,13,17H,11-12,14H2,1-3H3/t17-/m1/s1
InChIKeyYVSGMYSRORHHNJ-QGZVFWFLSA-N
XLogP4.95
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 138749003) is tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)cn2)[C@@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YVSGMYSRORHHNJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-22(2,3)33-21(32)30-11-12-31(17(14-30)15-7-5-4-6-8-15)18-10-9-16(13-27-18)19-28-20(34-29-19)23(24,25)26/h4-10,13,17H,11-12,14H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 475.47 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-phenyl-4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 138749003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).