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

C29H27F3N6O2 — CID 58396987

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

3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396987) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-pyrrolidin-1-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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58396987
• Molecular Formula: C29H27F3N6O2
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.21
• IUPAC Name: 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)ccc2C)n1
• InChI: InChI=1S/C29H27F3N6O2/c1-3-25-34-17-35-26(37-25)21-7-6-12-33-28(21)40-24-15-19(9-8-18(24)2)27(39)36-22-16-20(29(30,31)32)10-11-23(22)38-13-4-5-14-38/h6-12,15-17H,3-5,13-14H2,1-2H3,(H,36,39)
• InChIKey: FSDUNUVFJQFWFZ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-pyrrolidin-1-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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58396987) is 3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is CCc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)ccc2C)n1.

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

The InChIKey is FSDUNUVFJQFWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-3-25-34-17-35-26(37-25)21-7-6-12-33-28(21)40-24-15-19(9-8-18(24)2)27(39)36-22-16-20(29(30,31)32)10-11-23(22)38-13-4-5-14-38/h6-12,15-17H,3-5,13-14H2,1-2H3,(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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?

3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).