1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

C20H13F3N4O2 — CID 130386733

About 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 130386733) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 130386733
• Molecular Formula: C20H13F3N4O2
• Molecular Weight: 398.34 g/mol
• Exact Mass: 398.10
• IUPAC Name: 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2oc(-c3cccnc3)nc2c1
• InChI: InChI=1S/C20H13F3N4O2/c21-20(22,23)13-4-1-5-14(9-13)25-19(28)26-15-6-7-17-16(10-15)27-18(29-17)12-3-2-8-24-11-12/h1-11H,(H2,25,26,28)
• InChIKey: DYXLTJKKADDWHU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.34
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 130386733) is 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2oc(-c3cccnc3)nc2c1.

What is the InChIKey of 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is DYXLTJKKADDWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c21-20(22,23)13-4-1-5-14(9-13)25-19(28)26-15-6-7-17-16(10-15)27-18(29-17)12-3-2-8-24-11-12/h1-11H,(H2,25,26,28).

What are the key properties of 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?

1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 398.34 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130386733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).