tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate

C16H23F4N3O2 — CID 67185012

IUPACtert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(F)(F)F)=CC(F)=C(N)C1C1CCNCC1
InChIInChI=1S/C16H23F4N3O2/c1-15(2,3)25-14(24)23-11(16(18,19)20)8-10(17)12(21)13(23)9-4-6-22-7-5-9/h8-9,13,22H,4-7,21H2,1-3H3
InChIKeyFJXYSBZQFKPLSE-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate

tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate (PubChem CID 67185012) has the molecular formula C16H23F4N3O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate
PubChem CID67185012
Molecular FormulaC16H23F4N3O2
Molecular Weight365.37 g/mol
Exact Mass365.17
IUPAC Nametert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(F)(F)F)=CC(F)=C(N)C1C1CCNCC1
InChIInChI=1S/C16H23F4N3O2/c1-15(2,3)25-14(24)23-11(16(18,19)20)8-10(17)12(21)13(23)9-4-6-22-7-5-9/h8-9,13,22H,4-7,21H2,1-3H3
InChIKeyFJXYSBZQFKPLSE-UHFFFAOYSA-N
XLogP3.19
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate (CID 67185012) is tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(C(F)(F)F)=CC(F)=C(N)C1C1CCNCC1.
What is the InChIKey of tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate?
The InChIKey is FJXYSBZQFKPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F4N3O2/c1-15(2,3)25-14(24)23-11(16(18,19)20)8-10(17)12(21)13(23)9-4-6-22-7-5-9/h8-9,13,22H,4-7,21H2,1-3H3.
What are the key properties of tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate?
tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate has a molecular weight of 365.37 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-fluoro-2-piperidin-4-yl-6-(trifluoromethyl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67185012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).