1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea

C32H25F3N8O2 — CID 58396234

About 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea

1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 58396234) has the molecular formula C32H25F3N8O2 and a molecular weight of 610.60 g/mol. Its IUPAC name is 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 58396234
• Molecular Formula: C32H25F3N8O2
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.21
• IUPAC Name: 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea
• SMILES: CCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cn3ccnc3)c3ccccc23)n1
• InChI: InChI=1S/C32H25F3N8O2/c1-2-28-38-18-39-29(42-28)24-8-5-13-37-30(24)45-27-12-11-25(22-6-3-4-7-23(22)27)40-31(44)41-26-16-21(32(33,34)35)10-9-20(26)17-43-15-14-36-19-43/h3-16,18-19H,2,17H2,1H3,(H2,40,41,44)
• InChIKey: WJIARJSPFKHIJP-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea (CID 58396234) is 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea is CCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cn3ccnc3)c3ccccc23)n1.

What is the InChIKey of 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea?

The InChIKey is WJIARJSPFKHIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N8O2/c1-2-28-38-18-39-29(42-28)24-8-5-13-37-30(24)45-27-12-11-25(22-6-3-4-7-23(22)27)40-31(44)41-26-16-21(32(33,34)35)10-9-20(26)17-43-15-14-36-19-43/h3-16,18-19H,2,17H2,1H3,(H2,40,41,44).

What are the key properties of 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea?

1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 610.60 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58396234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).