[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate

C23H22F3N3O5 — CID 55426363

IUPAC[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccccc1C(=O)NCCC(=O)OC(C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H22F3N3O5/c1-13-5-3-4-6-16(13)21(32)27-10-9-20(31)34-14(2)22(33)29-12-19(30)28-17-11-15(23(24,25)26)7-8-18(17)29/h3-8,11,14H,9-10,12H2,1-2H3,(H,27,32)(H,28,30)
InChIKeyODCHYRRDMHTTEU-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.05
Rot. Bonds6

About [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate (PubChem CID 55426363) has the molecular formula C23H22F3N3O5 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] 3-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
PubChem CID55426363
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccccc1C(=O)NCCC(=O)OC(C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H22F3N3O5/c1-13-5-3-4-6-16(13)21(32)27-10-9-20(31)34-14(2)22(33)29-12-19(30)28-17-11-15(23(24,25)26)7-8-18(17)29/h3-8,11,14H,9-10,12H2,1-2H3,(H,27,32)(H,28,30)
InChIKeyODCHYRRDMHTTEU-UHFFFAOYSA-N
XLogP3.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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] 3-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate (CID 55426363) is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate is Cc1ccccc1C(=O)NCCC(=O)OC(C)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] 3-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is ODCHYRRDMHTTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-13-5-3-4-6-16(13)21(32)27-10-9-20(31)34-14(2)22(33)29-12-19(30)28-17-11-15(23(24,25)26)7-8-18(17)29/h3-8,11,14H,9-10,12H2,1-2H3,(H,27,32)(H,28,30).
What are the key properties of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate?
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 477.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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] 3-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 55426363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).