ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate

C24H20F3N5O5 — CID 15840183

IUPACethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4[nH]c(=O)c(=O)[nH]c4cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F3N5O5/c1-2-37-22(35)14-3-5-15(6-4-14)29-23(36)28-11-13-7-8-32(12-13)19-10-18-17(9-16(19)24(25,26)27)30-20(33)21(34)31-18/h3-10,12H,2,11H2,1H3,(H,30,33)(H,31,34)(H2,28,29,36)
InChIKeyBICPPLXRHOQXDM-UHFFFAOYSA-N
MW515.45 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate

ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate (PubChem CID 15840183) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate
PubChem CID15840183
Molecular FormulaC24H20F3N5O5
Molecular Weight515.45 g/mol
Exact Mass515.14
IUPAC Nameethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4[nH]c(=O)c(=O)[nH]c4cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F3N5O5/c1-2-37-22(35)14-3-5-15(6-4-14)29-23(36)28-11-13-7-8-32(12-13)19-10-18-17(9-16(19)24(25,26)27)30-20(33)21(34)31-18/h3-10,12H,2,11H2,1H3,(H,30,33)(H,31,34)(H2,28,29,36)
InChIKeyBICPPLXRHOQXDM-UHFFFAOYSA-N
XLogP3.52
TPSA138.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate (CID 15840183) is ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4[nH]c(=O)c(=O)[nH]c4cc3C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate?
The InChIKey is BICPPLXRHOQXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O5/c1-2-37-22(35)14-3-5-15(6-4-14)29-23(36)28-11-13-7-8-32(12-13)19-10-18-17(9-16(19)24(25,26)27)30-20(33)21(34)31-18/h3-10,12H,2,11H2,1H3,(H,30,33)(H,31,34)(H2,28,29,36).
What are the key properties of ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate?
ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate has a molecular weight of 515.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 15840183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).