N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide

C27H25F3N4O3 — CID 24831991

IUPACN-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C27H25F3N4O3/c1-17(35)31-12-13-34-24-15-21(32-16-18-4-3-5-20(14-18)27(28,29)30)8-11-23(24)33-25(26(34)36)19-6-9-22(37-2)10-7-19/h3-11,14-15,32H,12-13,16H2,1-2H3,(H,31,35)
InChIKeyFTECHNJBVQKRNG-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.84
Rot. Bonds8

About N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide

N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide (PubChem CID 24831991) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
PubChem CID24831991
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC NameN-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C27H25F3N4O3/c1-17(35)31-12-13-34-24-15-21(32-16-18-4-3-5-20(14-18)27(28,29)30)8-11-23(24)33-25(26(34)36)19-6-9-22(37-2)10-7-19/h3-11,14-15,32H,12-13,16H2,1-2H3,(H,31,35)
InChIKeyFTECHNJBVQKRNG-UHFFFAOYSA-N
XLogP4.84
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide (CID 24831991) is N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide is COc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1.
What is the InChIKey of N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
The InChIKey is FTECHNJBVQKRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-17(35)31-12-13-34-24-15-21(32-16-18-4-3-5-20(14-18)27(28,29)30)8-11-23(24)33-25(26(34)36)19-6-9-22(37-2)10-7-19/h3-11,14-15,32H,12-13,16H2,1-2H3,(H,31,35).
What are the key properties of N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide has a molecular weight of 510.52 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methoxyphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide is sourced from PubChem (CID 24831991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).