4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

C17H20F3N3O3 — CID 39983125

IUPAC4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(O)CC1
InChIInChI=1S/C17H20F3N3O3/c1-10(22-6-4-12(24)5-7-22)16(26)23-9-15(25)21-13-8-11(17(18,19)20)2-3-14(13)23/h2-3,8,10,12,24H,4-7,9H2,1H3,(H,21,25)/t10-/m0/s1
InChIKeyCCBBDNKZAAIVRY-JTQLQIEISA-N
MW371.36 g/mol
LogP1.84
Rot. Bonds2

About 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 39983125) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID39983125
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESC[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(O)CC1
InChIInChI=1S/C17H20F3N3O3/c1-10(22-6-4-12(24)5-7-22)16(26)23-9-15(25)21-13-8-11(17(18,19)20)2-3-14(13)23/h2-3,8,10,12,24H,4-7,9H2,1H3,(H,21,25)/t10-/m0/s1
InChIKeyCCBBDNKZAAIVRY-JTQLQIEISA-N
XLogP1.84
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride
CID 119920329
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 46561433
4-[(2S)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 26639966
2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036057
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 43015425
3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid
CID 119911883
4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 60594286
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
CID 55420603
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999780
4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 112796945
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 43018025

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 39983125) is 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(O)CC1.
What is the InChIKey of 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is CCBBDNKZAAIVRY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-10(22-6-4-12(24)5-7-22)16(26)23-9-15(25)21-13-8-11(17(18,19)20)2-3-14(13)23/h2-3,8,10,12,24H,4-7,9H2,1H3,(H,21,25)/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 371.36 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 39983125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).