ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

C25H25F6N3O2 — CID 87890170

IUPACethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C25H25F6N3O2/c1-5-19-13-33(20-7-14(3)15(4)8-21(20)34(19)23(35)36-6-2)22(12-32)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h7-11,19,22H,5-6,13H2,1-4H3/t19-,22?/m1/s1
InChIKeyHVUDANQHIPTUON-LCQOSCCDSA-N
MW513.48 g/mol
LogP7.17
Rot. Bonds4

About ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 87890170) has the molecular formula C25H25F6N3O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID87890170
Molecular FormulaC25H25F6N3O2
Molecular Weight513.48 g/mol
Exact Mass513.19
IUPAC Nameethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C25H25F6N3O2/c1-5-19-13-33(20-7-14(3)15(4)8-21(20)34(19)23(35)36-6-2)22(12-32)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h7-11,19,22H,5-6,13H2,1-4H3/t19-,22?/m1/s1
InChIKeyHVUDANQHIPTUON-LCQOSCCDSA-N
XLogP7.17
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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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
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-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 142945267
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 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 86602207
ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
CID 87889644
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
2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11614115
4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane
CID 142945336
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 87890170) is ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.
What is the InChIKey of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is HVUDANQHIPTUON-LCQOSCCDSA-N. The full InChI is InChI=1S/C25H25F6N3O2/c1-5-19-13-33(20-7-14(3)15(4)8-21(20)34(19)23(35)36-6-2)22(12-32)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h7-11,19,22H,5-6,13H2,1-4H3/t19-,22?/m1/s1.
What are the key properties of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 513.48 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 87890170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).