tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate

C18H26F3N3O3 — CID 87327344

IUPACtert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNC(=O)C(F)(F)F)C=C1C1CCNCC1
InChIInChI=1S/C18H26F3N3O3/c1-17(2,3)27-16(26)24-9-6-12(11-23-15(25)18(19,20)21)10-14(24)13-4-7-22-8-5-13/h6,10,13,22H,4-5,7-9,11H2,1-3H3,(H,23,25)
InChIKeyXNGADAYEEUHSIU-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate

tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate (PubChem CID 87327344) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
PubChem CID87327344
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Nametert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNC(=O)C(F)(F)F)C=C1C1CCNCC1
InChIInChI=1S/C18H26F3N3O3/c1-17(2,3)27-16(26)24-9-6-12(11-23-15(25)18(19,20)21)10-14(24)13-4-7-22-8-5-13/h6,10,13,22H,4-5,7-9,11H2,1-3H3,(H,23,25)
InChIKeyXNGADAYEEUHSIU-UHFFFAOYSA-N
XLogP2.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate (CID 87327344) is tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CNC(=O)C(F)(F)F)C=C1C1CCNCC1.
What is the InChIKey of tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate?
The InChIKey is XNGADAYEEUHSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c1-17(2,3)27-16(26)24-9-6-12(11-23-15(25)18(19,20)21)10-14(24)13-4-7-22-8-5-13/h6,10,13,22H,4-5,7-9,11H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate?
tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-piperidin-4-yl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87327344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).