1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

C15H20F3N3O2 — CID 124692161

IUPAC1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESC[C@@H]1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)[C@@H]1CN
InChIInChI=1S/C15H20F3N3O2/c1-10-4-2-7-21(12(10)8-19)13(22)9-20-6-3-5-11(14(20)23)15(16,17)18/h3,5-6,10,12H,2,4,7-9,19H2,1H3/t10-,12-/m1/s1
InChIKeyDBRMGBOPHGHIIZ-ZYHUDNBSSA-N
MW331.34 g/mol
LogP1.45
Rot. Bonds3

About 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 124692161) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID124692161
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESC[C@@H]1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)[C@@H]1CN
InChIInChI=1S/C15H20F3N3O2/c1-10-4-2-7-21(12(10)8-19)13(22)9-20-6-3-5-11(14(20)23)15(16,17)18/h3,5-6,10,12H,2,4,7-9,19H2,1H3/t10-,12-/m1/s1
InChIKeyDBRMGBOPHGHIIZ-ZYHUDNBSSA-N
XLogP1.45
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (CID 124692161) is 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is C[C@@H]1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)[C@@H]1CN.
What is the InChIKey of 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is DBRMGBOPHGHIIZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-10-4-2-7-21(12(10)8-19)13(22)9-20-6-3-5-11(14(20)23)15(16,17)18/h3,5-6,10,12H,2,4,7-9,19H2,1H3/t10-,12-/m1/s1.
What are the key properties of 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 331.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 124692161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).