methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate

C13H16F3N3O2 — CID 114406868

IUPACmethyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H16F3N3O2/c1-21-12(20)10-5-4-9(17)11(18-10)19-6-2-3-8(7-19)13(14,15)16/h4-5,8H,2-3,6-7,17H2,1H3
InChIKeyXITWQXYJWBXHNY-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.23
Rot. Bonds2

About methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate

methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 114406868) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate
PubChem CID114406868
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Namemethyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H16F3N3O2/c1-21-12(20)10-5-4-9(17)11(18-10)19-6-2-3-8(7-19)13(14,15)16/h4-5,8H,2-3,6-7,17H2,1H3
InChIKeyXITWQXYJWBXHNY-UHFFFAOYSA-N
XLogP2.23
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate (CID 114406868) is methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate is COC(=O)c1ccc(N)c(N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate?
The InChIKey is XITWQXYJWBXHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-21-12(20)10-5-4-9(17)11(18-10)19-6-2-3-8(7-19)13(14,15)16/h4-5,8H,2-3,6-7,17H2,1H3.
What are the key properties of methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate?
methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 114406868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).