tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate

C21H26F3N5O4 — CID 140910606

IUPACtert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H26F3N5O4/c1-20(2,3)32-19(31)25-12-15-6-4-5-11-29(15)18(30)26-14-9-7-13(8-10-14)16-27-17(33-28-16)21(22,23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyZEFXQENVBIHYSL-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate (PubChem CID 140910606) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate
PubChem CID140910606
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Nametert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H26F3N5O4/c1-20(2,3)32-19(31)25-12-15-6-4-5-11-29(15)18(30)26-14-9-7-13(8-10-14)16-27-17(33-28-16)21(22,23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyZEFXQENVBIHYSL-UHFFFAOYSA-N
XLogP4.67
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate (CID 140910606) is tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCN1C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is ZEFXQENVBIHYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O4/c1-20(2,3)32-19(31)25-12-15-6-4-5-11-29(15)18(30)26-14-9-7-13(8-10-14)16-27-17(33-28-16)21(22,23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 469.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 140910606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).