1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one

C16H23F3N6O2 — CID 11952627

IUPAC1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one
SMILESCC1CCN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)C1
InChIInChI=1S/C16H23F3N6O2/c1-10-2-3-23(13(26)6-10)8-11(20)7-14(27)24-4-5-25-12(9-24)21-22-15(25)16(17,18)19/h10-11H,2-9,20H2,1H3/t10?,11-/m0/s1
InChIKeyJIJNXBYSNXYJNB-DTIOYNMSSA-N
MW388.39 g/mol
LogP0.62
Rot. Bonds4

About 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one

1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one (PubChem CID 11952627) has the molecular formula C16H23F3N6O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one
PubChem CID11952627
Molecular FormulaC16H23F3N6O2
Molecular Weight388.39 g/mol
Exact Mass388.18
IUPAC Name1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one
SMILESCC1CCN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)C1
InChIInChI=1S/C16H23F3N6O2/c1-10-2-3-23(13(26)6-10)8-11(20)7-14(27)24-4-5-25-12(9-24)21-22-15(25)16(17,18)19/h10-11H,2-9,20H2,1H3/t10?,11-/m0/s1
InChIKeyJIJNXBYSNXYJNB-DTIOYNMSSA-N
XLogP0.62
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one?
The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one (CID 11952627) is 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one?
The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one is CC1CCN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)C1.
What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one?
The InChIKey is JIJNXBYSNXYJNB-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H23F3N6O2/c1-10-2-3-23(13(26)6-10)8-11(20)7-14(27)24-4-5-25-12(9-24)21-22-15(25)16(17,18)19/h10-11H,2-9,20H2,1H3/t10?,11-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one?
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one has a molecular weight of 388.39 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one is sourced from PubChem (CID 11952627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).