[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C22H22F3N5O4 — CID 55999780

IUPAC[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ncccn2)CC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H22F3N5O4/c1-13(34-20(33)14-5-9-29(10-6-14)21-26-7-2-8-27-21)19(32)30-12-18(31)28-16-11-15(22(23,24)25)3-4-17(16)30/h2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3,(H,28,31)
InChIKeyCZPYXQPPIXUXAL-UHFFFAOYSA-N
MW477.44 g/mol
LogP2.63
Rot. Bonds4

About [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55999780) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55999780
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ncccn2)CC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H22F3N5O4/c1-13(34-20(33)14-5-9-29(10-6-14)21-26-7-2-8-27-21)19(32)30-12-18(31)28-16-11-15(22(23,24)25)3-4-17(16)30/h2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3,(H,28,31)
InChIKeyCZPYXQPPIXUXAL-UHFFFAOYSA-N
XLogP2.63
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55999780) is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(c2ncccn2)CC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is CZPYXQPPIXUXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-13(34-20(33)14-5-9-29(10-6-14)21-26-7-2-8-27-21)19(32)30-12-18(31)28-16-11-15(22(23,24)25)3-4-17(16)30/h2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3,(H,28,31).
What are the key properties of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 477.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55999780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).