[(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate

C24H22F6N4O5 — CID 54381825

IUPAC[(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCCC[C@H]1n1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)C(F)(F)F)c3)cc21
InChIInChI=1S/C24H22F6N4O5/c1-12(35)39-19-5-3-2-4-16(19)34-18-9-17(14(23(25,26)27)8-15(18)32-20(36)21(34)37)33-7-6-13(11-33)10-31-22(38)24(28,29)30/h6-9,11,16,19H,2-5,10H2,1H3,(H,31,38)(H,32,36)/t16-,19+/m1/s1
InChIKeyVALIZQLRWIKDQZ-APWZRJJASA-N
MW560.45 g/mol
LogP3.72
Rot. Bonds5

About [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate

[(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate (PubChem CID 54381825) has the molecular formula C24H22F6N4O5 and a molecular weight of 560.45 g/mol. Its IUPAC name is [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate
PubChem CID54381825
Molecular FormulaC24H22F6N4O5
Molecular Weight560.45 g/mol
Exact Mass560.15
IUPAC Name[(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCCC[C@H]1n1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)C(F)(F)F)c3)cc21
InChIInChI=1S/C24H22F6N4O5/c1-12(35)39-19-5-3-2-4-16(19)34-18-9-17(14(23(25,26)27)8-15(18)32-20(36)21(34)37)33-7-6-13(11-33)10-31-22(38)24(28,29)30/h6-9,11,16,19H,2-5,10H2,1H3,(H,31,38)(H,32,36)/t16-,19+/m1/s1
InChIKeyVALIZQLRWIKDQZ-APWZRJJASA-N
XLogP3.72
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate?
The IUPAC name of [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate (CID 54381825) is [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate.
What is the SMILES notation for [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate?
The canonical SMILES for [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate is CC(=O)O[C@H]1CCCC[C@H]1n1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)C(F)(F)F)c3)cc21.
What is the InChIKey of [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate?
The InChIKey is VALIZQLRWIKDQZ-APWZRJJASA-N. The full InChI is InChI=1S/C24H22F6N4O5/c1-12(35)39-19-5-3-2-4-16(19)34-18-9-17(14(23(25,26)27)8-15(18)32-20(36)21(34)37)33-7-6-13(11-33)10-31-22(38)24(28,29)30/h6-9,11,16,19H,2-5,10H2,1H3,(H,31,38)(H,32,36)/t16-,19+/m1/s1.
What are the key properties of [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate?
[(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate has a molecular weight of 560.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate is sourced from PubChem (CID 54381825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).