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

C23H13ClF4N4O2 — CID 71532842

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(C(=O)c2ccc3nccnc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H13ClF4N4O2/c24-18-3-2-15(11-17(18)23(26,27)28)31-22(34)32-16-8-13(7-14(25)10-16)21(33)12-1-4-19-20(9-12)30-6-5-29-19/h1-11H,(H2,31,32,34)
InChIKeyCAQFDKOLPFYAPJ-UHFFFAOYSA-N
MW488.83 g/mol
LogP6.32
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea (PubChem CID 71532842) has the molecular formula C23H13ClF4N4O2 and a molecular weight of 488.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea
PubChem CID71532842
Molecular FormulaC23H13ClF4N4O2
Molecular Weight488.83 g/mol
Exact Mass488.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(C(=O)c2ccc3nccnc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H13ClF4N4O2/c24-18-3-2-15(11-17(18)23(26,27)28)31-22(34)32-16-8-13(7-14(25)10-16)21(33)12-1-4-19-20(9-12)30-6-5-29-19/h1-11H,(H2,31,32,34)
InChIKeyCAQFDKOLPFYAPJ-UHFFFAOYSA-N
XLogP6.32
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.83
LogP ≤ 56.32
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-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea (CID 71532842) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1cc(F)cc(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-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is CAQFDKOLPFYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4N4O2/c24-18-3-2-15(11-17(18)23(26,27)28)31-22(34)32-16-8-13(7-14(25)10-16)21(33)12-1-4-19-20(9-12)30-6-5-29-19/h1-11H,(H2,31,32,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 488.83 g/mol, XLogP of 6.32, 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-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 71532842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).