tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate

C15H20BrF3N2O3S — CID 141311733

IUPACtert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(Oc2ncc(Br)s2)C(F)(F)F)CC1
InChIInChI=1S/C15H20BrF3N2O3S/c1-14(2,3)24-13(22)21-6-4-9(5-7-21)11(15(17,18)19)23-12-20-8-10(16)25-12/h8-9,11H,4-7H2,1-3H3
InChIKeyZSWVELTWQHRGKX-UHFFFAOYSA-N
MW445.30 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate (PubChem CID 141311733) has the molecular formula C15H20BrF3N2O3S and a molecular weight of 445.30 g/mol. Its IUPAC name is tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate
PubChem CID141311733
Molecular FormulaC15H20BrF3N2O3S
Molecular Weight445.30 g/mol
Exact Mass444.03
IUPAC Nametert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(Oc2ncc(Br)s2)C(F)(F)F)CC1
InChIInChI=1S/C15H20BrF3N2O3S/c1-14(2,3)24-13(22)21-6-4-9(5-7-21)11(15(17,18)19)23-12-20-8-10(16)25-12/h8-9,11H,4-7H2,1-3H3
InChIKeyZSWVELTWQHRGKX-UHFFFAOYSA-N
XLogP4.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate (CID 141311733) is tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(Oc2ncc(Br)s2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate?
The InChIKey is ZSWVELTWQHRGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O3S/c1-14(2,3)24-13(22)21-6-4-9(5-7-21)11(15(17,18)19)23-12-20-8-10(16)25-12/h8-9,11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate has a molecular weight of 445.30 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate is sourced from PubChem (CID 141311733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).