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

C18H26F3N3O3 — CID 87327343

IUPACtert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CNC(=O)C(F)(F)F)=CC=CC1C1CCNCC1
InChIInChI=1S/C18H26F3N3O3/c1-17(2,3)27-16(26)24-13(11-23-15(25)18(19,20)21)5-4-6-14(24)12-7-9-22-10-8-12/h4-6,12,14,22H,7-11H2,1-3H3,(H,23,25)
InChIKeyYDFFSRBXYTYHJA-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.72
Rot. Bonds3

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

tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate (PubChem CID 87327343) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
PubChem CID87327343
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Nametert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CNC(=O)C(F)(F)F)=CC=CC1C1CCNCC1
InChIInChI=1S/C18H26F3N3O3/c1-17(2,3)27-16(26)24-13(11-23-15(25)18(19,20)21)5-4-6-14(24)12-7-9-22-10-8-12/h4-6,12,14,22H,7-11H2,1-3H3,(H,23,25)
InChIKeyYDFFSRBXYTYHJA-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate (CID 87327343) is tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(CNC(=O)C(F)(F)F)=CC=CC1C1CCNCC1.
What is the InChIKey of tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate?
The InChIKey is YDFFSRBXYTYHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c1-17(2,3)27-16(26)24-13(11-23-15(25)18(19,20)21)5-4-6-14(24)12-7-9-22-10-8-12/h4-6,12,14,22H,7-11H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate?
tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-piperidin-4-yl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87327343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).