N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide

C26H28F3N9O2 — CID 25128682

About N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide

N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide (PubChem CID 25128682) has the molecular formula C26H28F3N9O2 and a molecular weight of 555.57 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
• PubChem CID: 25128682
• Molecular Formula: C26H28F3N9O2
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
• SMILES: CNc1cc(-n2ncnc2Nc2cc(C(=O)Nc3cc(OCCN(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C26H28F3N9O2/c1-16-5-6-17(9-21(16)36-25-33-15-34-38(25)23-13-22(30-2)31-14-32-23)24(39)35-19-10-18(26(27,28)29)11-20(12-19)40-8-7-37(3)4/h5-6,9-15H,7-8H2,1-4H3,(H,35,39)(H,30,31,32)(H,33,34,36)
• InChIKey: RSACFMWKIZOVLV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?

The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide (CID 25128682) is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide.

What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?

The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide is CNc1cc(-n2ncnc2Nc2cc(C(=O)Nc3cc(OCCN(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1.

What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?

The InChIKey is RSACFMWKIZOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N9O2/c1-16-5-6-17(9-21(16)36-25-33-15-34-38(25)23-13-22(30-2)31-14-32-23)24(39)35-19-10-18(26(27,28)29)11-20(12-19)40-8-7-37(3)4/h5-6,9-15H,7-8H2,1-4H3,(H,35,39)(H,30,31,32)(H,33,34,36).

What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?

N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide has a molecular weight of 555.57 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide is sourced from PubChem (CID 25128682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).