(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide

C22H22F3N3O4 — CID 92865055

IUPAC(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
SMILESCCOc1ccc(CNC(=O)[C@@H](C)n2c(=O)c(C(F)(F)F)nc3ccccc32)cc1OC
InChIInChI=1S/C22H22F3N3O4/c1-4-32-17-10-9-14(11-18(17)31-3)12-26-20(29)13(2)28-16-8-6-5-7-15(16)27-19(21(28)30)22(23,24)25/h5-11,13H,4,12H2,1-3H3,(H,26,29)/t13-/m1/s1
InChIKeyQAALOPZMZHHLJX-CYBMUJFWSA-N
MW449.43 g/mol
LogP3.70
Rot. Bonds7

About (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide

(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide (PubChem CID 92865055) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
PubChem CID92865055
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
SMILESCCOc1ccc(CNC(=O)[C@@H](C)n2c(=O)c(C(F)(F)F)nc3ccccc32)cc1OC
InChIInChI=1S/C22H22F3N3O4/c1-4-32-17-10-9-14(11-18(17)31-3)12-26-20(29)13(2)28-16-8-6-5-7-15(16)27-19(21(28)30)22(23,24)25/h5-11,13H,4,12H2,1-3H3,(H,26,29)/t13-/m1/s1
InChIKeyQAALOPZMZHHLJX-CYBMUJFWSA-N
XLogP3.70
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 46364977
(2S)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865021
N-[2-[benzyl(methyl)amino]ethyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 46284789
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 46284874
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865195
2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677457
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 9430394
N-[(4-fluorophenyl)methyl]-2-(2-methylbenzimidazol-1-yl)propanamide
CID 134102969
(2S)-N-(pyridin-4-ylmethyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 1485402
2-(3,4-dimethoxyphenyl)-N-[1-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972884
1-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(trifluoromethyl)quinoxalin-2-one
CID 92864964
(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide
CID 119283499

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The IUPAC name of (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide (CID 92865055) is (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide is CCOc1ccc(CNC(=O)[C@@H](C)n2c(=O)c(C(F)(F)F)nc3ccccc32)cc1OC.
What is the InChIKey of (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The InChIKey is QAALOPZMZHHLJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-4-32-17-10-9-14(11-18(17)31-3)12-26-20(29)13(2)28-16-8-6-5-7-15(16)27-19(21(28)30)22(23,24)25/h5-11,13H,4,12H2,1-3H3,(H,26,29)/t13-/m1/s1.
What are the key properties of (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide has a molecular weight of 449.43 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide is sourced from PubChem (CID 92865055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).