2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide

C21H26F3N5O3 — CID 43036057

IUPAC2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H26F3N5O3/c1-3-6-25-18(30)12-27-7-9-28(10-8-27)14(2)20(32)29-13-19(31)26-16-11-15(21(22,23)24)4-5-17(16)29/h3-5,11,14H,1,6-10,12-13H2,2H3,(H,25,30)(H,26,31)
InChIKeyPXNDAVWTVNWBDV-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.30
Rot. Bonds6

About 2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 43036057) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID43036057
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H26F3N5O3/c1-3-6-25-18(30)12-27-7-9-28(10-8-27)14(2)20(32)29-13-19(31)26-16-11-15(21(22,23)24)4-5-17(16)29/h3-5,11,14H,1,6-10,12-13H2,2H3,(H,25,30)(H,26,31)
InChIKeyPXNDAVWTVNWBDV-UHFFFAOYSA-N
XLogP1.30
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 39983125
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 46561433
4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride
CID 119920329
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
3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid
CID 119911883
[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] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426363
4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 60594286
4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 43034780
4-[(2R)-2-[4-(2-methoxyethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 95309206
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38522896

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 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) is 2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(C(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is PXNDAVWTVNWBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-3-6-25-18(30)12-27-7-9-28(10-8-27)14(2)20(32)29-13-19(31)26-16-11-15(21(22,23)24)4-5-17(16)29/h3-5,11,14H,1,6-10,12-13H2,2H3,(H,25,30)(H,26,31).
What are the key properties of 2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 453.47 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 43036057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).