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

C15H20F4N6O2 — CID 11952624

IUPAC1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCCC(F)C1=O
InChIInChI=1S/C15H20F4N6O2/c16-10-2-1-3-24(13(10)27)7-9(20)6-12(26)23-4-5-25-11(8-23)21-22-14(25)15(17,18)19/h9-10H,1-8,20H2/t9-,10?/m0/s1
InChIKeyHZKAQDJKLWMQGL-RGURZIINSA-N
MW392.36 g/mol
LogP0.32
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]-3-fluoropiperidin-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]-3-fluoropiperidin-2-one (PubChem CID 11952624) has the molecular formula C15H20F4N6O2 and a molecular weight of 392.36 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]-3-fluoropiperidin-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]-3-fluoropiperidin-2-one
PubChem CID11952624
Molecular FormulaC15H20F4N6O2
Molecular Weight392.36 g/mol
Exact Mass392.16
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]-3-fluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCCC(F)C1=O
InChIInChI=1S/C15H20F4N6O2/c16-10-2-1-3-24(13(10)27)7-9(20)6-12(26)23-4-5-25-11(8-23)21-22-14(25)15(17,18)19/h9-10H,1-8,20H2/t9-,10?/m0/s1
InChIKeyHZKAQDJKLWMQGL-RGURZIINSA-N
XLogP0.32
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 50.32
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]-3-fluoropiperidin-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]-3-fluoropiperidin-2-one (CID 11952624) 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]-3-fluoropiperidin-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]-3-fluoropiperidin-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]-3-fluoropiperidin-2-one is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCCC(F)C1=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]-3-fluoropiperidin-2-one?
The InChIKey is HZKAQDJKLWMQGL-RGURZIINSA-N. The full InChI is InChI=1S/C15H20F4N6O2/c16-10-2-1-3-24(13(10)27)7-9(20)6-12(26)23-4-5-25-11(8-23)21-22-14(25)15(17,18)19/h9-10H,1-8,20H2/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]-3-fluoropiperidin-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]-3-fluoropiperidin-2-one has a molecular weight of 392.36 g/mol, XLogP of 0.32, 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]-3-fluoropiperidin-2-one is sourced from PubChem (CID 11952624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).