methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate

C19H13F3N4O4 — CID 22647704

IUPACmethyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC(=O)c2ccc3nccnc3c2)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4O4/c1-30-17(28)12-4-3-11(9-13(12)19(20,21)22)25-18(29)26-16(27)10-2-5-14-15(8-10)24-7-6-23-14/h2-9H,1H3,(H2,25,26,27,29)
InChIKeySEKUGTZVOMVZGS-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.40
Rot. Bonds3

About methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate

methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate (PubChem CID 22647704) has the molecular formula C19H13F3N4O4 and a molecular weight of 418.33 g/mol. Its IUPAC name is methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate
PubChem CID22647704
Molecular FormulaC19H13F3N4O4
Molecular Weight418.33 g/mol
Exact Mass418.09
IUPAC Namemethyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC(=O)c2ccc3nccnc3c2)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4O4/c1-30-17(28)12-4-3-11(9-13(12)19(20,21)22)25-18(29)26-16(27)10-2-5-14-15(8-10)24-7-6-23-14/h2-9H,1H3,(H2,25,26,27,29)
InChIKeySEKUGTZVOMVZGS-UHFFFAOYSA-N
XLogP3.40
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate (CID 22647704) is methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(NC(=O)NC(=O)c2ccc3nccnc3c2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate?
The InChIKey is SEKUGTZVOMVZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O4/c1-30-17(28)12-4-3-11(9-13(12)19(20,21)22)25-18(29)26-16(27)10-2-5-14-15(8-10)24-7-6-23-14/h2-9H,1H3,(H2,25,26,27,29).
What are the key properties of methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate?
methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate has a molecular weight of 418.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 22647704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).