1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea

C28H17ClF3N5O2 — CID 71532899

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H17ClF3N5O2/c29-22-8-7-20(13-21(22)28(30,31)32)36-27(39)35-19-5-1-3-16(11-19)26(38)17-6-9-23-24(12-17)37-25(15-34-23)18-4-2-10-33-14-18/h1-15H,(H2,35,36,39)
InChIKeyVNHCYXPUZROHCQ-UHFFFAOYSA-N
MW547.92 g/mol
LogP7.24
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 71532899) has the molecular formula C28H17ClF3N5O2 and a molecular weight of 547.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea
PubChem CID71532899
Molecular FormulaC28H17ClF3N5O2
Molecular Weight547.92 g/mol
Exact Mass547.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H17ClF3N5O2/c29-22-8-7-20(13-21(22)28(30,31)32)36-27(39)35-19-5-1-3-16(11-19)26(38)17-6-9-23-24(12-17)37-25(15-34-23)18-4-2-10-33-14-18/h1-15H,(H2,35,36,39)
InChIKeyVNHCYXPUZROHCQ-UHFFFAOYSA-N
XLogP7.24
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea (CID 71532899) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is VNHCYXPUZROHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF3N5O2/c29-22-8-7-20(13-21(22)28(30,31)32)36-27(39)35-19-5-1-3-16(11-19)26(38)17-6-9-23-24(12-17)37-25(15-34-23)18-4-2-10-33-14-18/h1-15H,(H2,35,36,39).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 547.92 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 71532899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).