1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one

C17H20FN5O2 — CID 42362440

IUPAC1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one
SMILESCOc1ccc(-c2cnnc(NCCN3CCCCC3=O)n2)cc1F
InChIInChI=1S/C17H20FN5O2/c1-25-15-6-5-12(10-13(15)18)14-11-20-22-17(21-14)19-7-9-23-8-3-2-4-16(23)24/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,21,22)
InChIKeyHAMYACDPVCNDFS-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.11
Rot. Bonds6

About 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one

1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one (PubChem CID 42362440) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one
PubChem CID42362440
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one
SMILESCOc1ccc(-c2cnnc(NCCN3CCCCC3=O)n2)cc1F
InChIInChI=1S/C17H20FN5O2/c1-25-15-6-5-12(10-13(15)18)14-11-20-22-17(21-14)19-7-9-23-8-3-2-4-16(23)24/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,21,22)
InChIKeyHAMYACDPVCNDFS-UHFFFAOYSA-N
XLogP2.11
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one?
The IUPAC name of 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one (CID 42362440) is 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one is COc1ccc(-c2cnnc(NCCN3CCCCC3=O)n2)cc1F.
What is the InChIKey of 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one?
The InChIKey is HAMYACDPVCNDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-25-15-6-5-12(10-13(15)18)14-11-20-22-17(21-14)19-7-9-23-8-3-2-4-16(23)24/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,21,22).
What are the key properties of 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one?
1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one has a molecular weight of 345.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]ethyl]piperidin-2-one is sourced from PubChem (CID 42362440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).