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

C16H20F6N6O2 — CID 11952679

IUPAC1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-5-(trifluoromethyl)piperidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC(C(F)(F)F)CCC1=O
InChIInChI=1S/C16H20F6N6O2/c17-15(18,19)9-1-2-12(29)27(6-9)7-10(23)5-13(30)26-3-4-28-11(8-26)24-25-14(28)16(20,21)22/h9-10H,1-8,23H2/t9?,10-/m0/s1
InChIKeyLMAJVECGJVWVNN-AXDSSHIGSA-N
MW442.36 g/mol
LogP1.16
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]-5-(trifluoromethyl)piperidin-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]-5-(trifluoromethyl)piperidin-2-one (PubChem CID 11952679) has the molecular formula C16H20F6N6O2 and a molecular weight of 442.36 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]-5-(trifluoromethyl)piperidin-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]-5-(trifluoromethyl)piperidin-2-one
PubChem CID11952679
Molecular FormulaC16H20F6N6O2
Molecular Weight442.36 g/mol
Exact Mass442.16
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]-5-(trifluoromethyl)piperidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC(C(F)(F)F)CCC1=O
InChIInChI=1S/C16H20F6N6O2/c17-15(18,19)9-1-2-12(29)27(6-9)7-10(23)5-13(30)26-3-4-28-11(8-26)24-25-14(28)16(20,21)22/h9-10H,1-8,23H2/t9?,10-/m0/s1
InChIKeyLMAJVECGJVWVNN-AXDSSHIGSA-N
XLogP1.16
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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]-5-(trifluoromethyl)piperidin-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]-5-(trifluoromethyl)piperidin-2-one (CID 11952679) 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]-5-(trifluoromethyl)piperidin-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]-5-(trifluoromethyl)piperidin-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]-5-(trifluoromethyl)piperidin-2-one is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC(C(F)(F)F)CCC1=O.
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]-5-(trifluoromethyl)piperidin-2-one?
The InChIKey is LMAJVECGJVWVNN-AXDSSHIGSA-N. The full InChI is InChI=1S/C16H20F6N6O2/c17-15(18,19)9-1-2-12(29)27(6-9)7-10(23)5-13(30)26-3-4-28-11(8-26)24-25-14(28)16(20,21)22/h9-10H,1-8,23H2/t9?,10-/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]-5-(trifluoromethyl)piperidin-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]-5-(trifluoromethyl)piperidin-2-one has a molecular weight of 442.36 g/mol, XLogP of 1.16, 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]-5-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 11952679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).