methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

C25H26F6N2O4 — CID 87890327

IUPACmethyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC[C@H]1CN(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)c(C)cc2N1C(=O)OC
InChIInChI=1S/C25H26F6N2O4/c1-6-18-12-32(19-7-13(2)14(3)8-20(19)33(18)23(35)37-5)21(22(34)36-4)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h7-11,18,21H,6,12H2,1-5H3/t18-,21?/m0/s1
InChIKeyIRSQCHCMPVMXDX-YMXDCFFPSA-N
MW532.48 g/mol
LogP6.43
Rot. Bonds4

About methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 87890327) has the molecular formula C25H26F6N2O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID87890327
Molecular FormulaC25H26F6N2O4
Molecular Weight532.48 g/mol
Exact Mass532.18
IUPAC Namemethyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC[C@H]1CN(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)c(C)cc2N1C(=O)OC
InChIInChI=1S/C25H26F6N2O4/c1-6-18-12-32(19-7-13(2)14(3)8-20(19)33(18)23(35)37-5)21(22(34)36-4)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h7-11,18,21H,6,12H2,1-5H3/t18-,21?/m0/s1
InChIKeyIRSQCHCMPVMXDX-YMXDCFFPSA-N
XLogP6.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 86602207
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate
CID 86602205
ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 142945267
4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane
CID 142945336
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 (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 (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,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15524249
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11203234

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of 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) is methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CC[C@H]1CN(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)c(C)cc2N1C(=O)OC.
What is the InChIKey of methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is IRSQCHCMPVMXDX-YMXDCFFPSA-N. The full InChI is InChI=1S/C25H26F6N2O4/c1-6-18-12-32(19-7-13(2)14(3)8-20(19)33(18)23(35)37-5)21(22(34)36-4)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h7-11,18,21H,6,12H2,1-5H3/t18-,21?/m0/s1.
What are the key properties of methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 532.48 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 87890327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).