4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid

C24H20F3N5O6 — CID 15840189

IUPAC4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CCO)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H20F3N5O6/c25-24(26,27)16-9-17-19(32(7-8-33)21(35)20(34)30-17)10-18(16)31-6-5-13(12-31)11-28-23(38)29-15-3-1-14(2-4-15)22(36)37/h1-6,9-10,12,33H,7-8,11H2,(H,30,34)(H,36,37)(H2,28,29,38)
InChIKeyORGGEJZYWJIOTA-UHFFFAOYSA-N
MW531.45 g/mol
LogP2.51
Rot. Bonds7

About 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid

4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid (PubChem CID 15840189) has the molecular formula C24H20F3N5O6 and a molecular weight of 531.45 g/mol. Its IUPAC name is 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
PubChem CID15840189
Molecular FormulaC24H20F3N5O6
Molecular Weight531.45 g/mol
Exact Mass531.14
IUPAC Name4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CCO)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H20F3N5O6/c25-24(26,27)16-9-17-19(32(7-8-33)21(35)20(34)30-17)10-18(16)31-6-5-13(12-31)11-28-23(38)29-15-3-1-14(2-4-15)22(36)37/h1-6,9-10,12,33H,7-8,11H2,(H,30,34)(H,36,37)(H2,28,29,38)
InChIKeyORGGEJZYWJIOTA-UHFFFAOYSA-N
XLogP2.51
TPSA158.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 52.51
H-Bond Donors ≤ 55
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 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid (CID 15840189) is 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid is O=C(NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CCO)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
The InChIKey is ORGGEJZYWJIOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O6/c25-24(26,27)16-9-17-19(32(7-8-33)21(35)20(34)30-17)10-18(16)31-6-5-13(12-31)11-28-23(38)29-15-3-1-14(2-4-15)22(36)37/h1-6,9-10,12,33H,7-8,11H2,(H,30,34)(H,36,37)(H2,28,29,38).
What are the key properties of 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid has a molecular weight of 531.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 15840189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).