1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea

C23H12ClF5N4O2 — CID 71533513

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cc(F)c(F)c(C(=O)c2ccc3nccnc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H12ClF5N4O2/c24-16-3-2-12(9-15(16)23(27,28)29)32-22(35)33-13-8-14(20(26)17(25)10-13)21(34)11-1-4-18-19(7-11)31-6-5-30-18/h1-10H,(H2,32,33,35)
InChIKeyALWINVOIYBNECK-UHFFFAOYSA-N
MW506.82 g/mol
LogP6.46
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea (PubChem CID 71533513) has the molecular formula C23H12ClF5N4O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea
PubChem CID71533513
Molecular FormulaC23H12ClF5N4O2
Molecular Weight506.82 g/mol
Exact Mass506.06
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cc(F)c(F)c(C(=O)c2ccc3nccnc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H12ClF5N4O2/c24-16-3-2-12(9-15(16)23(27,28)29)32-22(35)33-13-8-14(20(26)17(25)10-13)21(34)11-1-4-18-19(7-11)31-6-5-30-18/h1-10H,(H2,32,33,35)
InChIKeyALWINVOIYBNECK-UHFFFAOYSA-N
XLogP6.46
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea (CID 71533513) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1cc(F)c(F)c(C(=O)c2ccc3nccnc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is ALWINVOIYBNECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF5N4O2/c24-16-3-2-12(9-15(16)23(27,28)29)32-22(35)33-13-8-14(20(26)17(25)10-13)21(34)11-1-4-18-19(7-11)31-6-5-30-18/h1-10H,(H2,32,33,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 506.82 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3,4-difluoro-5-(quinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 71533513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).