(5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid

C13H19F3N4O3 — CID 165438363

IUPAC(5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC[C@H](CN)[C@H]1c1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4O.C2HF3O2/c1-14-7-9(6-13-14)11-8(5-12)3-4-10(16)15(11)2;3-2(4,5)1(6)7/h6-8,11H,3-5,12H2,1-2H3;(H,6,7)/t8-,11+;/m1./s1
InChIKeyJZVBOROSRZOOTE-NINOIYOQSA-N
MW336.31 g/mol
LogP0.92
Rot. Bonds2

About (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid

(5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 165438363) has the molecular formula C13H19F3N4O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID165438363
Molecular FormulaC13H19F3N4O3
Molecular Weight336.31 g/mol
Exact Mass336.14
IUPAC Name(5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC[C@H](CN)[C@H]1c1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4O.C2HF3O2/c1-14-7-9(6-13-14)11-8(5-12)3-4-10(16)15(11)2;3-2(4,5)1(6)7/h6-8,11H,3-5,12H2,1-2H3;(H,6,7)/t8-,11+;/m1./s1
InChIKeyJZVBOROSRZOOTE-NINOIYOQSA-N
XLogP0.92
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid (CID 165438363) is (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CC[C@H](CN)[C@H]1c1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JZVBOROSRZOOTE-NINOIYOQSA-N. The full InChI is InChI=1S/C11H18N4O.C2HF3O2/c1-14-7-9(6-13-14)11-8(5-12)3-4-10(16)15(11)2;3-2(4,5)1(6)7/h6-8,11H,3-5,12H2,1-2H3;(H,6,7)/t8-,11+;/m1./s1.
What are the key properties of (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid?
(5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 336.31 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165438363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).