3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid

C19H13F3N4O4 — CID 69462135

IUPAC3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid
SMILESCc1c(NC(=O)NC(=O)c2ccc3nccnc3c2)ccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C19H13F3N4O4/c1-9-12(5-3-11(17(28)29)15(9)19(20,21)22)25-18(30)26-16(27)10-2-4-13-14(8-10)24-7-6-23-13/h2-8H,1H3,(H,28,29)(H2,25,26,27,30)
InChIKeyZFVSEZCNTDVCNY-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.62
Rot. Bonds3

About 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid

3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 69462135) has the molecular formula C19H13F3N4O4 and a molecular weight of 418.33 g/mol. Its IUPAC name is 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID69462135
Molecular FormulaC19H13F3N4O4
Molecular Weight418.33 g/mol
Exact Mass418.09
IUPAC Name3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid
SMILESCc1c(NC(=O)NC(=O)c2ccc3nccnc3c2)ccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C19H13F3N4O4/c1-9-12(5-3-11(17(28)29)15(9)19(20,21)22)25-18(30)26-16(27)10-2-4-13-14(8-10)24-7-6-23-13/h2-8H,1H3,(H,28,29)(H2,25,26,27,30)
InChIKeyZFVSEZCNTDVCNY-UHFFFAOYSA-N
XLogP3.62
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid (CID 69462135) is 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid is Cc1c(NC(=O)NC(=O)c2ccc3nccnc3c2)ccc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is ZFVSEZCNTDVCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O4/c1-9-12(5-3-11(17(28)29)15(9)19(20,21)22)25-18(30)26-16(27)10-2-4-13-14(8-10)24-7-6-23-13/h2-8H,1H3,(H,28,29)(H2,25,26,27,30).
What are the key properties of 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid?
3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 418.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 69462135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).