1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C23H12Cl2F4N4O2 — CID 71533402

IUPAC1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1Cl
InChIInChI=1S/C23H12Cl2F4N4O2/c24-14-3-2-12(10-13(14)23(27,28)29)32-22(35)33-17-6-4-15(26)19(20(17)25)21(34)11-1-5-16-18(9-11)31-8-7-30-16/h1-10H,(H2,32,33,35)
InChIKeyVLGFFUAAQBGRPP-UHFFFAOYSA-N
MW523.27 g/mol
LogP6.97
Rot. Bonds4

About 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 71533402) has the molecular formula C23H12Cl2F4N4O2 and a molecular weight of 523.27 g/mol. Its IUPAC name is 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID71533402
Molecular FormulaC23H12Cl2F4N4O2
Molecular Weight523.27 g/mol
Exact Mass522.03
IUPAC Name1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1Cl
InChIInChI=1S/C23H12Cl2F4N4O2/c24-14-3-2-12(10-13(14)23(27,28)29)32-22(35)33-17-6-4-15(26)19(20(17)25)21(34)11-1-5-16-18(9-11)31-8-7-30-16/h1-10H,(H2,32,33,35)
InChIKeyVLGFFUAAQBGRPP-UHFFFAOYSA-N
XLogP6.97
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.27
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 71533402) is 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1Cl.
What is the InChIKey of 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is VLGFFUAAQBGRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2F4N4O2/c24-14-3-2-12(10-13(14)23(27,28)29)32-22(35)33-17-6-4-15(26)19(20(17)25)21(34)11-1-5-16-18(9-11)31-8-7-30-16/h1-10H,(H2,32,33,35).
What are the key properties of 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 523.27 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71533402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).