methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate

C21H20F3N3O4 — CID 22097228

IUPACmethyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2C1CCCCC1
InChIInChI=1S/C21H20F3N3O4/c1-31-20(30)15-8-5-9-26(15)16-11-17-14(10-13(16)21(22,23)24)25-18(28)19(29)27(17)12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H,25,28)
InChIKeyXEABHXZGNINVSD-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.79
Rot. Bonds3

About methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate

methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate (PubChem CID 22097228) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate
PubChem CID22097228
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Namemethyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2C1CCCCC1
InChIInChI=1S/C21H20F3N3O4/c1-31-20(30)15-8-5-9-26(15)16-11-17-14(10-13(16)21(22,23)24)25-18(28)19(29)27(17)12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H,25,28)
InChIKeyXEABHXZGNINVSD-UHFFFAOYSA-N
XLogP3.79
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate (CID 22097228) is methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2C1CCCCC1.
What is the InChIKey of methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate?
The InChIKey is XEABHXZGNINVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-31-20(30)15-8-5-9-26(15)16-11-17-14(10-13(16)21(22,23)24)25-18(28)19(29)27(17)12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H,25,28).
What are the key properties of methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate?
methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate has a molecular weight of 435.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-cyclohexyl-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 22097228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).