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

C23H25F3N4O3 — CID 46561433

IUPAC4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCOc1cccc(N2CCN(C(C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)CC2)c1
InChIInChI=1S/C23H25F3N4O3/c1-15(28-8-10-29(11-9-28)17-4-3-5-18(13-17)33-2)22(32)30-14-21(31)27-19-12-16(23(24,25)26)6-7-20(19)30/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,27,31)
InChIKeyHMPNNEDGPWAPMG-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.21
Rot. Bonds4

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

4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 46561433) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID46561433
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCOc1cccc(N2CCN(C(C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)CC2)c1
InChIInChI=1S/C23H25F3N4O3/c1-15(28-8-10-29(11-9-28)17-4-3-5-18(13-17)33-2)22(32)30-14-21(31)27-19-12-16(23(24,25)26)6-7-20(19)30/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,27,31)
InChIKeyHMPNNEDGPWAPMG-UHFFFAOYSA-N
XLogP3.21
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(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
4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride
CID 119920329
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] 3,4-dimethoxybenzoate
CID 55417682
N-[(3-methoxyphenyl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 55525118
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
CID 55420603
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] 2-(4-acetylphenoxy)propanoate
CID 43014983
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 43015425

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 46561433) is 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is COc1cccc(N2CCN(C(C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)CC2)c1.
What is the InChIKey of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is HMPNNEDGPWAPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-15(28-8-10-29(11-9-28)17-4-3-5-18(13-17)33-2)22(32)30-14-21(31)27-19-12-16(23(24,25)26)6-7-20(19)30/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,27,31).
What are the key properties of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 462.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 46561433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).