tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate

C26H34F3N5O6 — CID 87443693

IUPACtert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)OC(=O)C(F)(F)F)(Cc2nc(CCCCNc3ccccn3)no2)CC1
InChIInChI=1S/C26H34F3N5O6/c1-24(2,3)39-23(37)34-14-10-25(11-15-34,17-21(35)38-22(36)26(27,28)29)16-20-32-19(33-40-20)9-5-7-13-31-18-8-4-6-12-30-18/h4,6,8,12H,5,7,9-11,13-17H2,1-3H3,(H,30,31)
InChIKeyOCDVLVZQPFMZJH-UHFFFAOYSA-N
MW569.58 g/mol
LogP4.48
Rot. Bonds10

About tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate (PubChem CID 87443693) has the molecular formula C26H34F3N5O6 and a molecular weight of 569.58 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate
PubChem CID87443693
Molecular FormulaC26H34F3N5O6
Molecular Weight569.58 g/mol
Exact Mass569.25
IUPAC Nametert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)OC(=O)C(F)(F)F)(Cc2nc(CCCCNc3ccccn3)no2)CC1
InChIInChI=1S/C26H34F3N5O6/c1-24(2,3)39-23(37)34-14-10-25(11-15-34,17-21(35)38-22(36)26(27,28)29)16-20-32-19(33-40-20)9-5-7-13-31-18-8-4-6-12-30-18/h4,6,8,12H,5,7,9-11,13-17H2,1-3H3,(H,30,31)
InChIKeyOCDVLVZQPFMZJH-UHFFFAOYSA-N
XLogP4.48
TPSA136.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 21064625
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
tert-butyl 3-amino-3-(pyridin-2-ylmethyl)pyrrolidine-1-carboxylate
CID 83694152
tert-butyl (3S)-3-hydroxy-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 125452222
(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate
CID 139998679
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate
CID 87797398
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
tert-butyl 3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]pyrrolidine-1-carboxylate
CID 103916132
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
(2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate
CID 87664010

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate (CID 87443693) is tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)OC(=O)C(F)(F)F)(Cc2nc(CCCCNc3ccccn3)no2)CC1.
What is the InChIKey of tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate?
The InChIKey is OCDVLVZQPFMZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O6/c1-24(2,3)39-23(37)34-14-10-25(11-15-34,17-21(35)38-22(36)26(27,28)29)16-20-32-19(33-40-20)9-5-7-13-31-18-8-4-6-12-30-18/h4,6,8,12H,5,7,9-11,13-17H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate has a molecular weight of 569.58 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87443693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).