1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea

C21H15ClF3N7O2 — CID 58917063

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917063) has the molecular formula C21H15ClF3N7O2 and a molecular weight of 489.85 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 58917063
• Molecular Formula: C21H15ClF3N7O2
• Molecular Weight: 489.85 g/mol
• Exact Mass: 489.09
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: Cn1ncnc1-c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
• InChI: InChI=1S/C21H15ClF3N7O2/c1-32-19(28-11-29-32)17-9-18(27-10-26-17)34-14-4-2-3-12(7-14)30-20(33)31-13-5-6-16(22)15(8-13)21(23,24)25/h2-11H,1H3,(H2,30,31,33)
• InChIKey: KNECLDUHOAVAEN-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.85
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917063) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1ncnc1-c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is KNECLDUHOAVAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N7O2/c1-32-19(28-11-29-32)17-9-18(27-10-26-17)34-14-4-2-3-12(7-14)30-20(33)31-13-5-6-16(22)15(8-13)21(23,24)25/h2-11H,1H3,(H2,30,31,33).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 489.85 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).