5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide

C30H28F4N6O2 — CID 58396881

About 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide

5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396881) has the molecular formula C30H28F4N6O2 and a molecular weight of 580.59 g/mol. Its IUPAC name is 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58396881
• Molecular Formula: C30H28F4N6O2
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.22
• IUPAC Name: 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1
• InChI: InChI=1S/C30H28F4N6O2/c1-3-26-36-17-37-27(39-26)23-5-4-10-35-29(23)42-22-6-7-25(31)24(16-22)28(41)38-21-14-19(13-20(15-21)30(32,33)34)18-8-11-40(2)12-9-18/h4-7,10,13-18H,3,8-9,11-12H2,1-2H3,(H,38,41)
• InChIKey: DEHNMVPOXFSLFO-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 58396881) is 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide is CCc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1.

What is the InChIKey of 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is DEHNMVPOXFSLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O2/c1-3-26-36-17-37-27(39-26)23-5-4-10-35-29(23)42-22-6-7-25(31)24(16-22)28(41)38-21-14-19(13-20(15-21)30(32,33)34)18-8-11-40(2)12-9-18/h4-7,10,13-18H,3,8-9,11-12H2,1-2H3,(H,38,41).

What are the key properties of 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide?

5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 580.59 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).