3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)

C17H23F6N3O6 — CID 154890880

IUPAC3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(Cc2ccc[nH]c2=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2.2C2HF3O2/c1-18-10-9-15-5-7-16(8-6-15)11-12-3-2-4-14-13(12)17;2*3-2(4,5)1(6)7/h2-4H,5-11H2,1H3,(H,14,17);2*(H,6,7)
InChIKeyHFAZISFPMYUKBO-UHFFFAOYSA-N
MW479.37 g/mol
LogP1.41
Rot. Bonds5

About 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)

3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890880) has the molecular formula C17H23F6N3O6 and a molecular weight of 479.37 g/mol. Its IUPAC name is 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890880
Molecular FormulaC17H23F6N3O6
Molecular Weight479.37 g/mol
Exact Mass479.15
IUPAC Name3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(Cc2ccc[nH]c2=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2.2C2HF3O2/c1-18-10-9-15-5-7-16(8-6-15)11-12-3-2-4-14-13(12)17;2*3-2(4,5)1(6)7/h2-4H,5-11H2,1H3,(H,14,17);2*(H,6,7)
InChIKeyHFAZISFPMYUKBO-UHFFFAOYSA-N
XLogP1.41
TPSA123.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 154890880) is 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) is COCCN1CCN(Cc2ccc[nH]c2=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HFAZISFPMYUKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.2C2HF3O2/c1-18-10-9-15-5-7-16(8-6-15)11-12-3-2-4-14-13(12)17;2*3-2(4,5)1(6)7/h2-4H,5-11H2,1H3,(H,14,17);2*(H,6,7).
What are the key properties of 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 479.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).