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

C32H33F4N7O2 — CID 58397301

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

5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58397301) has the molecular formula C32H33F4N7O2 and a molecular weight of 623.66 g/mol. Its IUPAC name is 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58397301
• Molecular Formula: C32H33F4N7O2
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.26
• IUPAC Name: 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)C3CCN(C)CC3)c(F)cc2C)n1
• InChI: InChI=1S/C32H33F4N7O2/c1-5-28-38-18-39-29(41-28)22-7-6-12-37-31(22)45-27-17-23(24(33)15-19(27)2)30(44)40-25-16-20(32(34,35)36)8-9-26(25)43(4)21-10-13-42(3)14-11-21/h6-9,12,15-18,21H,5,10-11,13-14H2,1-4H3,(H,40,44)
• InChIKey: LFIYWCIDCYJLFF-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide (CID 58397301) is 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-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-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide is CCc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)C3CCN(C)CC3)c(F)cc2C)n1.

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

The InChIKey is LFIYWCIDCYJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N7O2/c1-5-28-38-18-39-29(41-28)22-7-6-12-37-31(22)45-27-17-23(24(33)15-19(27)2)30(44)40-25-16-20(32(34,35)36)8-9-26(25)43(4)21-10-13-42(3)14-11-21/h6-9,12,15-18,21H,5,10-11,13-14H2,1-4H3,(H,40,44).

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

5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 623.66 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58397301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).