ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate

C25H26BrF6N3O3 — CID 86602207

IUPACethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(Br)cc2N(C(C(=O)N(C)C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C25H26BrF6N3O3/c1-5-18-13-34(20-12-17(26)7-8-19(20)35(18)23(37)38-6-2)21(22(36)33(3)4)14-9-15(24(27,28)29)11-16(10-14)25(30,31)32/h7-12,18,21H,5-6,13H2,1-4H3
InChIKeyYWRIAEKWOXWPAM-UHFFFAOYSA-N
MW610.39 g/mol
LogP6.88
Rot. Bonds5

About ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 86602207) has the molecular formula C25H26BrF6N3O3 and a molecular weight of 610.39 g/mol. Its IUPAC name is ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID86602207
Molecular FormulaC25H26BrF6N3O3
Molecular Weight610.39 g/mol
Exact Mass609.11
IUPAC Nameethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(Br)cc2N(C(C(=O)N(C)C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C25H26BrF6N3O3/c1-5-18-13-34(20-12-17(26)7-8-19(20)35(18)23(37)38-6-2)21(22(36)33(3)4)14-9-15(24(27,28)29)11-16(10-14)25(30,31)32/h7-12,18,21H,5-6,13H2,1-4H3
InChIKeyYWRIAEKWOXWPAM-UHFFFAOYSA-N
XLogP6.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.39
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 58656676
methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 87890327
ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 58656804
ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 87890170
ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11180475
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656567
ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143203132
ethyl (2S,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 154104053
ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91262661
ethyl 2-ethyl-4-oxo-6-(trifluoromethyl)-2,3-dihydroquinoline-1-carboxylate
CID 11449872
2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11706828
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15524249

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 86602207) is ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2ccc(Br)cc2N(C(C(=O)N(C)C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC.
What is the InChIKey of ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is YWRIAEKWOXWPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF6N3O3/c1-5-18-13-34(20-12-17(26)7-8-19(20)35(18)23(37)38-6-2)21(22(36)33(3)4)14-9-15(24(27,28)29)11-16(10-14)25(30,31)32/h7-12,18,21H,5-6,13H2,1-4H3.
What are the key properties of ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 610.39 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 86602207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).