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

C22H16F3N5O5 — CID 15840184

IUPAC4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16F3N5O5/c23-22(24,25)14-7-15-16(29-19(32)18(31)28-15)8-17(14)30-6-5-11(10-30)9-26-21(35)27-13-3-1-12(2-4-13)20(33)34/h1-8,10H,9H2,(H,28,31)(H,29,32)(H,33,34)(H2,26,27,35)
InChIKeyFEIZTUVTFIGEKQ-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.05
Rot. Bonds5

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

4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid (PubChem CID 15840184) has the molecular formula C22H16F3N5O5 and a molecular weight of 487.39 g/mol. Its IUPAC name is 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
PubChem CID15840184
Molecular FormulaC22H16F3N5O5
Molecular Weight487.39 g/mol
Exact Mass487.11
IUPAC Name4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16F3N5O5/c23-22(24,25)14-7-15-16(29-19(32)18(31)28-15)8-17(14)30-6-5-11(10-30)9-26-21(35)27-13-3-1-12(2-4-13)20(33)34/h1-8,10H,9H2,(H,28,31)(H,29,32)(H,33,34)(H2,26,27,35)
InChIKeyFEIZTUVTFIGEKQ-UHFFFAOYSA-N
XLogP3.05
TPSA149.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid (CID 15840184) is 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid is O=C(NCc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
The InChIKey is FEIZTUVTFIGEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O5/c23-22(24,25)14-7-15-16(29-19(32)18(31)28-15)8-17(14)30-6-5-11(10-30)9-26-21(35)27-13-3-1-12(2-4-13)20(33)34/h1-8,10H,9H2,(H,28,31)(H,29,32)(H,33,34)(H2,26,27,35).
What are the key properties of 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid has a molecular weight of 487.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 15840184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).