tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate

C17H22F5N3O3 — CID 164734559

IUPACtert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cc(N)c(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C17H22F5N3O3/c1-15(2,3)28-14(27)24-5-4-16(18,19)11(8-24)10-6-12(23)13(26)25(7-10)9-17(20,21)22/h6-7,11H,4-5,8-9,23H2,1-3H3
InChIKeyHIRYXXLUEBBNBH-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate

tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 164734559) has the molecular formula C17H22F5N3O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
PubChem CID164734559
Molecular FormulaC17H22F5N3O3
Molecular Weight411.37 g/mol
Exact Mass411.16
IUPAC Nametert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cc(N)c(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C17H22F5N3O3/c1-15(2,3)28-14(27)24-5-4-16(18,19)11(8-24)10-6-12(23)13(26)25(7-10)9-17(20,21)22/h6-7,11H,4-5,8-9,23H2,1-3H3
InChIKeyHIRYXXLUEBBNBH-UHFFFAOYSA-N
XLogP3.35
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate (CID 164734559) is tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2cc(N)c(=O)n(CC(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is HIRYXXLUEBBNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F5N3O3/c1-15(2,3)28-14(27)24-5-4-16(18,19)11(8-24)10-6-12(23)13(26)25(7-10)9-17(20,21)22/h6-7,11H,4-5,8-9,23H2,1-3H3.
What are the key properties of tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 411.37 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 164734559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).