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

C29H27F3N6O3 — CID 58396240

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

3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396240) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58396240
• Molecular Formula: C29H27F3N6O3
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.21
• IUPAC Name: 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1
• InChI: InChI=1S/C29H27F3N6O3/c1-3-25-34-17-35-26(37-25)21-5-4-10-33-28(21)41-24-15-19(7-6-18(24)2)27(39)36-22-16-20(29(30,31)32)8-9-23(22)38-11-13-40-14-12-38/h4-10,15-17H,3,11-14H2,1-2H3,(H,36,39)
• InChIKey: NZIRRZKBGMUDHA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58396240) is 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is CCc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1.

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

The InChIKey is NZIRRZKBGMUDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-3-25-34-17-35-26(37-25)21-5-4-10-33-28(21)41-24-15-19(7-6-18(24)2)27(39)36-22-16-20(29(30,31)32)8-9-23(22)38-11-13-40-14-12-38/h4-10,15-17H,3,11-14H2,1-2H3,(H,36,39).

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

3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 564.57 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).