oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one

C22H24F3N3O6 — CID 22248035

IUPACoxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one
SMILESCC(c1ncc[nH]c1=O)N1CCC(C(=O)Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H22F3N3O2.C2H2O4/c1-13(18-19(28)25-9-8-24-18)26-10-6-14(7-11-26)17(27)12-15-4-2-3-5-16(15)20(21,22)23;3-1(4)2(5)6/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,25,28);(H,3,4)(H,5,6)
InChIKeyXXNBULAWYCMMCR-UHFFFAOYSA-N
MW483.44 g/mol
LogP2.53
Rot. Bonds5

About oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one

oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one (PubChem CID 22248035) has the molecular formula C22H24F3N3O6 and a molecular weight of 483.44 g/mol. Its IUPAC name is oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Nameoxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one
PubChem CID22248035
Molecular FormulaC22H24F3N3O6
Molecular Weight483.44 g/mol
Exact Mass483.16
IUPAC Nameoxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one
SMILESCC(c1ncc[nH]c1=O)N1CCC(C(=O)Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H22F3N3O2.C2H2O4/c1-13(18-19(28)25-9-8-24-18)26-10-6-14(7-11-26)17(27)12-15-4-2-3-5-16(15)20(21,22)23;3-1(4)2(5)6/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,25,28);(H,3,4)(H,5,6)
InChIKeyXXNBULAWYCMMCR-UHFFFAOYSA-N
XLogP2.53
TPSA140.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one?
The IUPAC name of oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one (CID 22248035) is oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one.
What is the SMILES notation for oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one?
The canonical SMILES for oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one is CC(c1ncc[nH]c1=O)N1CCC(C(=O)Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one?
The InChIKey is XXNBULAWYCMMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2.C2H2O4/c1-13(18-19(28)25-9-8-24-18)26-10-6-14(7-11-26)17(27)12-15-4-2-3-5-16(15)20(21,22)23;3-1(4)2(5)6/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,25,28);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one?
oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one has a molecular weight of 483.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-[1-[4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]ethyl]-1H-pyrazin-2-one is sourced from PubChem (CID 22248035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).