(2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide

C21H19ClF3N3O2 — CID 92887481

IUPAC(2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)Nc3cc(Cl)ccc3C)c2cc1C
InChIInChI=1S/C21H19ClF3N3O2/c1-10-5-6-14(22)9-15(10)27-19(29)13(4)28-17-8-12(3)11(2)7-16(17)26-18(20(28)30)21(23,24)25/h5-9,13H,1-4H3,(H,27,29)/t13-/m0/s1
InChIKeySEYRQERMVNEZEE-ZDUSSCGKSA-N
MW437.85 g/mol
LogP5.19
Rot. Bonds3

About (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide

(2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide (PubChem CID 92887481) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
PubChem CID92887481
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name(2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)Nc3cc(Cl)ccc3C)c2cc1C
InChIInChI=1S/C21H19ClF3N3O2/c1-10-5-6-14(22)9-15(10)27-19(29)13(4)28-17-8-12(3)11(2)7-16(17)26-18(20(28)30)21(23,24)25/h5-9,13H,1-4H3,(H,27,29)/t13-/m0/s1
InChIKeySEYRQERMVNEZEE-ZDUSSCGKSA-N
XLogP5.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 46284818
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 46284874
(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2-methylphenyl)butanamide
CID 92887461
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865195
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 46284828
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide
CID 50761207
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 19535224
N-(5-chloro-2-methylphenyl)-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]acetamide
CID 46284672
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 19532696
2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 50747268
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide (CID 92887481) is (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide is Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)Nc3cc(Cl)ccc3C)c2cc1C.
What is the InChIKey of (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The InChIKey is SEYRQERMVNEZEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-10-5-6-14(22)9-15(10)27-19(29)13(4)28-17-8-12(3)11(2)7-16(17)26-18(20(28)30)21(23,24)25/h5-9,13H,1-4H3,(H,27,29)/t13-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
(2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide has a molecular weight of 437.85 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide is sourced from PubChem (CID 92887481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).