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

C26H23F4N7O2 — CID 58587823

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

N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide (PubChem CID 58587823) has the molecular formula C26H23F4N7O2 and a molecular weight of 541.51 g/mol. Its IUPAC name is N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
• PubChem CID: 58587823
• Molecular Formula: C26H23F4N7O2
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
• SMILES: CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3CN(C)C)c2)n1
• InChI: InChI=1S/C26H23F4N7O2/c1-31-25-34-14-33-22(36-25)18-5-4-10-32-24(18)39-17-8-9-20(27)19(12-17)23(38)35-21-11-16(26(28,29)30)7-6-15(21)13-37(2)3/h4-12,14H,13H2,1-3H3,(H,35,38)(H,31,33,34,36)
• InChIKey: XDNHZEIBRSOEDR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide (CID 58587823) is N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide.

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

The canonical SMILES for N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide is CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3CN(C)C)c2)n1.

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

The InChIKey is XDNHZEIBRSOEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O2/c1-31-25-34-14-33-22(36-25)18-5-4-10-32-24(18)39-17-8-9-20(27)19(12-17)23(38)35-21-11-16(26(28,29)30)7-6-15(21)13-37(2)3/h4-12,14H,13H2,1-3H3,(H,35,38)(H,31,33,34,36).

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

N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide has a molecular weight of 541.51 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 58587823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).