1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H15F3N4O2 — CID 71532845

IUPAC1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3nccnc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N4O2/c24-23(25,26)16-4-2-6-18(13-16)30-22(32)29-17-5-1-3-14(11-17)21(31)15-7-8-19-20(12-15)28-10-9-27-19/h1-13H,(H2,29,30,32)
InChIKeyBSBAWIINPIJMCN-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.52
Rot. Bonds4

About 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71532845) has the molecular formula C23H15F3N4O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71532845
Molecular FormulaC23H15F3N4O2
Molecular Weight436.39 g/mol
Exact Mass436.11
IUPAC Name1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3nccnc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N4O2/c24-23(25,26)16-4-2-6-18(13-16)30-22(32)29-17-5-1-3-14(11-17)21(31)15-7-8-19-20(12-15)28-10-9-27-19/h1-13H,(H2,29,30,32)
InChIKeyBSBAWIINPIJMCN-UHFFFAOYSA-N
XLogP5.52
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71532845) is 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2ccc3nccnc3c2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BSBAWIINPIJMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O2/c24-23(25,26)16-4-2-6-18(13-16)30-22(32)29-17-5-1-3-14(11-17)21(31)15-7-8-19-20(12-15)28-10-9-27-19/h1-13H,(H2,29,30,32).
What are the key properties of 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 436.39 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71532845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).